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ENAMINE-ZINC06508136

 MMsINC code: MMs01664820
Type: Neutral
Formula: C23H26N4O4
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)c1cc(ccc1C)C)CCOC
InChI:   InChI=1/C23H26N4O4/c1-15-9-10-16(2)18(13-15)22(29)26(11-12-31-3)19-20(24)27(23(30)25-21(19)28)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14,24H2,1-3H3,(H,25,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -5.11159  SlogP: 2.53824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162544  Sterimol/B1: 2.04717  Sterimol/B2: 4.31411  Sterimol/B3: 5.23525
  Sterimol/B4: 8.4047  Sterimol/L: 16.8097 
 
 Surface and Volume Properties
  Accessible surface: 680.569  Positive charged surface: 444.875  Negative charged surface: 235.694  Volume: 403.875
  Hydrophobic surface: 535.972  Hydrophilic surface: 144.597
 
 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.