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CHEMDIV-ZINC05055373

 MMsINC code: MMs00984378
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C25H29N3O/c29-25(24(28-15-7-8-16-28)19-21-9-3-1-4-10-21)26-23-13-17-27(18-14-23)20-22-11-5-2-6-12-22/h1-12,15-16,23-24H,13-14,17-20H2,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -3.94222  SlogP: 4.41457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665591  Sterimol/B1: 3.93209  Sterimol/B2: 4.4427  Sterimol/B3: 4.73829
  Sterimol/B4: 5.27208  Sterimol/L: 19.5715 
 
 Surface and Volume Properties
  Accessible surface: 696.713  Positive charged surface: 455.162  Negative charged surface: 241.551  Volume: 403.625
  Hydrophobic surface: 645.77  Hydrophilic surface: 50.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00984379
CHEMDIV-ZINC05055373