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OTAVA-ZINC01778767

 MMsINC code: MMs02562229
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(N2CCCC2)cc1)CC
InChI:   InChI=1/C26H25N3O2/c1-2-31-26(30)23-17-27-24-21-8-4-3-7-18(21)9-14-22(24)25(23)28-19-10-12-20(13-11-19)29-15-5-6-16-29/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.66035  SlogP: 5.9085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117374  Sterimol/B1: 2.41162  Sterimol/B2: 3.17997  Sterimol/B3: 5.41237
  Sterimol/B4: 13.2128  Sterimol/L: 16.7458 
 
 Surface and Volume Properties
  Accessible surface: 696.459  Positive charged surface: 485.002  Negative charged surface: 201.227  Volume: 404.625
  Hydrophobic surface: 607.93  Hydrophilic surface: 88.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.