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ENAMINE-ZINC02637148

 MMsINC code: MMs01266405
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1ccccc1N1CCCCC1)CCCCC2
InChI:   InChI=1/C25H28N4O2/c30-24(27-20-9-4-5-10-22(20)28-14-6-2-7-15-28)18-12-13-19-21(17-18)26-23-11-3-1-8-16-29(23)25(19)31/h4-5,9-10,12-13,17H,1-3,6-8,11,14-16H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.37308  SlogP: 4.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336544  Sterimol/B1: 2.55675  Sterimol/B2: 3.10071  Sterimol/B3: 4.3688
  Sterimol/B4: 9.25143  Sterimol/L: 18.5801 
 
 Surface and Volume Properties
  Accessible surface: 688.694  Positive charged surface: 475.492  Negative charged surface: 213.202  Volume: 406.875
  Hydrophobic surface: 605.208  Hydrophilic surface: 83.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.