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CHEMDIV-ZINC06807025

 MMsINC code: MMs01034486
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C26H27N5O/c32-25(28-22-13-17-29(18-14-22)20-21-9-3-1-4-10-21)24-19-27-31(23-11-5-2-6-12-23)26(24)30-15-7-8-16-30/h1-12,15-16,19,22H,13-14,17-18,20H2,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -4.37544  SlogP: 4.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754235  Sterimol/B1: 2.41934  Sterimol/B2: 4.75786  Sterimol/B3: 5.35828
  Sterimol/B4: 6.83944  Sterimol/L: 20.7484 
 
 Surface and Volume Properties
  Accessible surface: 728.709  Positive charged surface: 463.58  Negative charged surface: 265.129  Volume: 424.125
  Hydrophobic surface: 664.646  Hydrophilic surface: 64.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01034487
CHEMDIV-ZINC06807025