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CHEMDIV-ZINC06803716

 MMsINC code: MMs01030871
Type: Neutral
Formula: C25H27ClN2O2
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(CNCCC=2CCCCC=2)c1C(O)=O
InChI:   InChI=1/C25H27ClN2O2/c26-22-12-6-4-10-19(22)17-28-23-13-7-5-11-20(23)21(24(28)25(29)30)16-27-15-14-18-8-2-1-3-9-18/h4-8,10-13,27H,1-3,9,14-17H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.956 g/mol  logS: -5.90115  SlogP: 6.5541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886242  Sterimol/B1: 2.34979  Sterimol/B2: 3.24514  Sterimol/B3: 5.63307
  Sterimol/B4: 9.64991  Sterimol/L: 18.7542 
 
 Surface and Volume Properties
  Accessible surface: 700.021  Positive charged surface: 434.888  Negative charged surface: 261.208  Volume: 412.75
  Hydrophobic surface: 591.595  Hydrophilic surface: 108.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.