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COMGENEX-ZINC06689248

 MMsINC code: MMs01184354
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)C1CC1)C(C)C
InChI:   InChI=1/C19H25N3O/c1-14(2)19(23)22(17-7-8-17)13-18-20-9-10-21(18)12-16-6-4-5-15(3)11-16/h4-6,9-11,14,17H,7-8,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.96017  SlogP: 3.91962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102711  Sterimol/B1: 2.61727  Sterimol/B2: 4.46727  Sterimol/B3: 4.80212
  Sterimol/B4: 5.39166  Sterimol/L: 15.7511 
 
 Surface and Volume Properties
  Accessible surface: 575.678  Positive charged surface: 391.118  Negative charged surface: 184.56  Volume: 324.25
  Hydrophobic surface: 458.477  Hydrophilic surface: 117.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.