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ASINEX-ZINC04713610

 MMsINC code: MMs00363111
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1ccccc1C(N1CCCC1)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25ClN2O/c26-22-16-8-7-15-21(22)24(28-17-9-10-18-28)25(29)27-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23-24H,9-10,17-18H2,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -6.25137  SlogP: 5.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138712  Sterimol/B1: 2.49839  Sterimol/B2: 3.92995  Sterimol/B3: 4.17923
  Sterimol/B4: 10.5614  Sterimol/L: 14.1118 
 
 Surface and Volume Properties
  Accessible surface: 667.297  Positive charged surface: 391.19  Negative charged surface: 276.108  Volume: 401.5
  Hydrophobic surface: 650.383  Hydrophilic surface: 16.914
 
 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


MMs00363112
ASINEX-ZINC04713610