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OTAVA-ZINC06143427

 MMsINC code: MMs02605795
Type: Neutral
Formula: C30H34N4O
SMILES:   Oc1c2cc(N(C)C)ccc2nc(C)c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H34N4O/c1-22-27(30(35)26-20-25(32(2)3)14-15-28(26)31-22)21-33-16-18-34(19-17-33)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,29H,16-19,21H2,1-3H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.629 g/mol  logS: -5.30625  SlogP: 5.58392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723044  Sterimol/B1: 2.3167  Sterimol/B2: 3.37114  Sterimol/B3: 4.95668
  Sterimol/B4: 11.4282  Sterimol/L: 20.277 
 
 Surface and Volume Properties
  Accessible surface: 782.116  Positive charged surface: 551.107  Negative charged surface: 226.651  Volume: 481
  Hydrophobic surface: 735.263  Hydrophilic surface: 46.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02605796
OTAVA-ZINC06143427