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NCID-ZINC05202334

 MMsINC code: MMs02447941
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC/1N2C3CC45CC3(C(CC2C4(O)N(c2c5cccc2)C)\C\1=C/C)C(OC)=O
InChI:   InChI=1/C22H26N2O4/c1-4-12-14-9-16-22(27)20(13-7-5-6-8-15(13)23(22)2)10-17(24(16)18(12)25)21(14,11-20)19(26)28-3/h4-8,14,16-18,25,27H,9-11H2,1-3H3/b12-4+/t14-,16-,17-,18+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -2.50736  SlogP: 1.367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16664  Sterimol/B1: 2.24637  Sterimol/B2: 4.21509  Sterimol/B3: 5.71282
  Sterimol/B4: 6.7931  Sterimol/L: 14.5897 
 
 Surface and Volume Properties
  Accessible surface: 573.968  Positive charged surface: 415.536  Negative charged surface: 158.432  Volume: 362.125
  Hydrophobic surface: 477.66  Hydrophilic surface: 96.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.