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COMGENEX-ZINC00746500

 MMsINC code: MMs01127104
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)CCC)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-4-8-25(30)28-22-11-12-24(23(18-22)26(31)27-19(2)3)29-15-13-21(14-16-29)17-20-9-6-5-7-10-20/h5-7,9-12,18-19,21H,4,8,13-17H2,1-3H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -5.81081  SlogP: 5.02247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579424  Sterimol/B1: 3.53603  Sterimol/B2: 4.20811  Sterimol/B3: 4.66298
  Sterimol/B4: 8.74917  Sterimol/L: 21.5391 
 
 Surface and Volume Properties
  Accessible surface: 777.955  Positive charged surface: 550.131  Negative charged surface: 227.824  Volume: 439.75
  Hydrophobic surface: 647.618  Hydrophilic surface: 130.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.