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ENAMINE-ZINC03284965

 MMsINC code: MMs01350048
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChI:   InChI=1/C23H24N4O4/c24-13-12-21(28)25-18-6-4-17(5-7-18)23(30)31-16-22(29)26-19-8-10-20(11-9-19)27-14-2-1-3-15-27/h4-11H,1-3,12,14-16H2,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.90598  SlogP: 3.32458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155608  Sterimol/B1: 3.18836  Sterimol/B2: 3.30849  Sterimol/B3: 3.49142
  Sterimol/B4: 6.18557  Sterimol/L: 25.3238 
 
 Surface and Volume Properties
  Accessible surface: 747.666  Positive charged surface: 488.934  Negative charged surface: 258.732  Volume: 397.625
  Hydrophobic surface: 524.129  Hydrophilic surface: 223.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.