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COMGENEX-ZINC06724850

 MMsINC code: MMs01195438
Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1cc(ccc1)C(CC(=O)NCc1ncccc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H24ClN3O/c1-2-29-17-23(21-11-3-4-12-24(21)29)22(18-8-7-9-19(26)14-18)15-25(30)28-16-20-10-5-6-13-27-20/h3-14,17,22H,2,15-16H2,1H3,(H,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -5.02495  SlogP: 6.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184839  Sterimol/B1: 2.12051  Sterimol/B2: 2.88415  Sterimol/B3: 8.16797
  Sterimol/B4: 9.69369  Sterimol/L: 17.4272 
 
 Surface and Volume Properties
  Accessible surface: 730.258  Positive charged surface: 427.59  Negative charged surface: 298.117  Volume: 406.625
  Hydrophobic surface: 651.577  Hydrophilic surface: 78.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.