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COMGENEX-ZINC06769308

 MMsINC code: MMs01202735
Type: Neutral
Formula: C24H31N3O2
SMILES:   O1CCN(CC1)c1ncc(cc1)C(=O)N(CC1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C24H31N3O2/c28-24(22-11-12-23(25-17-22)26-13-15-29-16-14-26)27(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h1,3-4,7-8,11-12,17,21H,2,5-6,9-10,13-16,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.6393  SlogP: 4.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739869  Sterimol/B1: 2.73732  Sterimol/B2: 2.89769  Sterimol/B3: 5.01687
  Sterimol/B4: 11.0853  Sterimol/L: 16.1765 
 
 Surface and Volume Properties
  Accessible surface: 673.111  Positive charged surface: 503.786  Negative charged surface: 169.325  Volume: 399.25
  Hydrophobic surface: 609.882  Hydrophilic surface: 63.229
 
 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.