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CHEMDIV-ZINC06858049

 MMsINC code: MMs01047609
Type: Neutral
Formula: C26H25ClN2O
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H25ClN2O/c1-19(20-9-3-2-4-10-20)28-26(30)16-15-21-17-29(25-14-8-6-12-23(21)25)18-22-11-5-7-13-24(22)27/h2-14,17,19H,15-16,18H2,1H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.952 g/mol  logS: -6.25561  SlogP: 6.51487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121349  Sterimol/B1: 2.31975  Sterimol/B2: 5.08959  Sterimol/B3: 6.65009
  Sterimol/B4: 6.74139  Sterimol/L: 17.8077 
 
 Surface and Volume Properties
  Accessible surface: 723.539  Positive charged surface: 396.692  Negative charged surface: 322.041  Volume: 414.875
  Hydrophobic surface: 650.774  Hydrophilic surface: 72.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.