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COMGENEX-ZINC00746724

 MMsINC code: MMs01127162
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C(C)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H33N3O2/c1-17(2)24(29)27-21-10-11-23(28-14-12-18(3)13-15-28)22(16-21)25(30)26-19(4)20-8-6-5-7-9-20/h5-11,16-19H,12-15H2,1-4H3,(H,26,30)(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.43589  SlogP: 5.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878083  Sterimol/B1: 2.62653  Sterimol/B2: 3.64471  Sterimol/B3: 4.21267
  Sterimol/B4: 12.0996  Sterimol/L: 17.0542 
 
 Surface and Volume Properties
  Accessible surface: 742.104  Positive charged surface: 511.912  Negative charged surface: 230.192  Volume: 422.625
  Hydrophobic surface: 602.384  Hydrophilic surface: 139.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.