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COMGENEX-ZINC06769314

 MMsINC code: MMs01202740
Type: Neutral
Formula: C26H29N3O2
SMILES:   O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1ccccc1)CCCc1ccccc1
InChI:   InChI=1/C26H29N3O2/c30-26(24-13-14-25(27-20-24)28-16-18-31-19-17-28)29(21-23-10-5-2-6-11-23)15-7-12-22-8-3-1-4-9-22/h1-6,8-11,13-14,20H,7,12,15-19,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -4.49607  SlogP: 4.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890071  Sterimol/B1: 2.4989  Sterimol/B2: 3.58837  Sterimol/B3: 4.69223
  Sterimol/B4: 13.0224  Sterimol/L: 15.7824 
 
 Surface and Volume Properties
  Accessible surface: 719.748  Positive charged surface: 477.677  Negative charged surface: 242.071  Volume: 419.375
  Hydrophobic surface: 654.142  Hydrophilic surface: 65.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.