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COMGENEX-ZINC06713124

 MMsINC code: MMs01192270
Type: Neutral
Formula: C24H32N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)C)cc1C(=O)NC(CC)C
InChI:   InChI=1/C24H32N4O3/c1-5-17(2)25-24(30)20-16-19(26-18(3)29)10-11-21(20)27-12-14-28(15-13-27)22-8-6-7-9-23(22)31-4/h6-11,16-17H,5,12-15H2,1-4H3,(H,25,30)(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.44503  SlogP: 3.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581557  Sterimol/B1: 2.05877  Sterimol/B2: 3.01432  Sterimol/B3: 5.58413
  Sterimol/B4: 10.7148  Sterimol/L: 17.7531 
 
 Surface and Volume Properties
  Accessible surface: 758.684  Positive charged surface: 552.029  Negative charged surface: 206.655  Volume: 427.375
  Hydrophobic surface: 621.92  Hydrophilic surface: 136.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.