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COMGENEX-ZINC00741125

 MMsINC code: MMs01126439
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1ccc(cc1)C)C1CC1
InChI:   InChI=1/C25H27N3O3/c1-19-9-11-21(12-10-19)26-25(30)28(22-13-14-22)18-24(29)27(17-23-8-5-15-31-23)16-20-6-3-2-4-7-20/h2-12,15,22H,13-14,16-18H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.70245  SlogP: 5.34612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084114  Sterimol/B1: 2.70041  Sterimol/B2: 5.59765  Sterimol/B3: 6.29512
  Sterimol/B4: 6.92505  Sterimol/L: 19.1274 
 
 Surface and Volume Properties
  Accessible surface: 713.593  Positive charged surface: 419.514  Negative charged surface: 294.079  Volume: 416.625
  Hydrophobic surface: 620.101  Hydrophilic surface: 93.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.