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NCID-ZINC05616104

 MMsINC code: MMs02480759
Type: Neutral
Formula: C29H25ClN4O2
SMILES:   Clc1ccc(N2C(O)(C\C(=C\c3ccc(N(CCC#N)CCC#N)cc3)\C2=O)c2ccccc2
)cc1
InChI:   InChI=1/C29H25ClN4O2/c30-25-10-14-27(15-11-25)34-28(35)23(21-29(34,36)24-6-2-1-3-7-24)20-22-8-12-26(13-9-22)33(18-4-16-31)19-5-17-32/h1-3,6-15,20,36H,4-5,18-19,21H2/b23-20+/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.998 g/mol  logS: -6.59665  SlogP: 5.95087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748439  Sterimol/B1: 2.61294  Sterimol/B2: 3.1125  Sterimol/B3: 6.81047
  Sterimol/B4: 7.97111  Sterimol/L: 21.9375 
 
 Surface and Volume Properties
  Accessible surface: 797.332  Positive charged surface: 417.372  Negative charged surface: 379.961  Volume: 472.875
  Hydrophobic surface: 568.931  Hydrophilic surface: 228.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.