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NCID-ZINC05596611

 MMsINC code: MMs02478588
Type: Neutral
Formula: C30H24N2O4
SMILES:   OC1(c2c(CC1C(O)c1ccncc1)cccc2)C1c2c(cccc2)C(=O)C1C(=O)c1ccnc
c1
InChI:   InChI=1/C30H24N2O4/c33-27(18-9-13-31-14-10-18)24-17-20-5-1-4-8-23(20)30(24,36)26-21-6-2-3-7-22(21)29(35)25(26)28(34)19-11-15-32-16-12-19/h1-16,24-27,33,36H,17H2/t24-,25-,26-,27-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=315.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.532 g/mol  logS: -4.47859  SlogP: 4.45627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322194  Sterimol/B1: 2.57167  Sterimol/B2: 3.62409  Sterimol/B3: 5.85463
  Sterimol/B4: 8.41485  Sterimol/L: 14.3787 
 
 Surface and Volume Properties
  Accessible surface: 638.099  Positive charged surface: 419.907  Negative charged surface: 218.192  Volume: 438
  Hydrophobic surface: 521.286  Hydrophilic surface: 116.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02478590
NCID-ZINC05596611


MMs02478589
NCID-ZINC05596611


MMs02478591
NCID-ZINC05596611