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ENAMINE-ZINC06509357

 MMsINC code: MMs01665737
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)c1cc(ccc1C)C)CCC
InChI:   InChI=1/C23H26N4O3/c1-4-12-26(22(29)18-13-15(2)10-11-16(18)3)19-20(24)27(23(30)25-21(19)28)14-17-8-6-5-7-9-17/h5-11,13H,4,12,14,24H2,1-3H3,(H,25,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -5.49793  SlogP: 3.30184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181382  Sterimol/B1: 2.31797  Sterimol/B2: 2.85504  Sterimol/B3: 7.24794
  Sterimol/B4: 8.01786  Sterimol/L: 16.416 
 
 Surface and Volume Properties
  Accessible surface: 659.481  Positive charged surface: 401.069  Negative charged surface: 258.412  Volume: 392.25
  Hydrophobic surface: 489.076  Hydrophilic surface: 170.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.