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CHEMDIV-ZINC06808351

 MMsINC code: MMs01035858
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)N1CCc4c1cccc4)cc3)CCCCC2
InChI:   InChI=1/C23H22N4O3/c28-21(23(30)26-13-11-15-6-3-4-7-19(15)26)24-16-9-10-18-17(14-16)22(29)27-12-5-1-2-8-20(27)25-18/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.99793  SlogP: 3.27417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219552  Sterimol/B1: 2.87692  Sterimol/B2: 3.69564  Sterimol/B3: 4.03065
  Sterimol/B4: 5.93569  Sterimol/L: 20.5119 
 
 Surface and Volume Properties
  Accessible surface: 656.231  Positive charged surface: 434.467  Negative charged surface: 221.764  Volume: 374.375
  Hydrophobic surface: 545.424  Hydrophilic surface: 110.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.