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NCID-ZINC05542586

MMsINC code: MMs02472725

Type: Neutral
Formula: C29H30N4O
SMILES:   O=C1N(C(C(NC(CC(C)C)c2[nH]c3c(n2)cccc3)=C1)c1ccccc1)c1cc(ccc
1)C
InChI:   InChI=1/C29H30N4O/c1-19(2)16-26(29-31-23-14-7-8-15-24(23)32-29)30-25-18-27(34)33(22-13-9-10-20(3)17-22)28(25)21-11-5-4-6-12-21/h4-15,17-19,26,28,30H,16H2,1-3H3,(H,31,32)/t26-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.586 g/mol  logS: -7.78879  SlogP: 6.41112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156772  Sterimol/B1: 3.39759  Sterimol/B2: 4.00971  Sterimol/B3: 7.01867
  Sterimol/B4: 7.76556  Sterimol/L: 19.3217 
 
 Surface and Volume Properties
  Accessible surface: 769.381  Positive charged surface: 458.154  Negative charged surface: 311.228  Volume: 458.875
  Hydrophobic surface: 656.541  Hydrophilic surface: 112.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.