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CHEMDIV-ZINC04955676

 MMsINC code: MMs00973085
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1C(N2CCCCC2)\C(=N\Cc2ccc(cc2)C(=O)NCCc2ccccc2)\C1=O
InChI:   InChI=1/C25H27N3O3/c29-23-21(22(24(23)30)28-15-5-2-6-16-28)27-17-19-9-11-20(12-10-19)25(31)26-14-13-18-7-3-1-4-8-18/h1,3-4,7-12,22H,2,5-6,13-17H2,(H,26,31)/b27-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.22364  SlogP: 2.87277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459419  Sterimol/B1: 3.6264  Sterimol/B2: 4.36171  Sterimol/B3: 4.38469
  Sterimol/B4: 7.50187  Sterimol/L: 20.651 
 
 Surface and Volume Properties
  Accessible surface: 743.718  Positive charged surface: 446.416  Negative charged surface: 281.678  Volume: 412.625
  Hydrophobic surface: 587.99  Hydrophilic surface: 155.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.