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CHEMDIV-ZINC06743853

 MMsINC code: MMs01008510
Type: Neutral
Formula: C25H34ClNO2
SMILES:   Clc1ccc(cc1)C(C(O)(CC(C)C)c1ccc(cc1)CC)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO2/c1-4-20-5-9-22(10-6-20)25(28,17-19(2)3)24(18-27-13-15-29-16-14-27)21-7-11-23(26)12-8-21/h5-12,19,24,28H,4,13-18H2,1-3H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.005 g/mol  logS: -6.33205  SlogP: 5.56357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344226  Sterimol/B1: 3.39565  Sterimol/B2: 5.61261  Sterimol/B3: 7.31628
  Sterimol/B4: 8.15796  Sterimol/L: 14.7272 
 
 Surface and Volume Properties
  Accessible surface: 660.395  Positive charged surface: 436.648  Negative charged surface: 223.746  Volume: 420.5
  Hydrophobic surface: 581.223  Hydrophilic surface: 79.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.