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CHEMBRIDGE-ZINC04844925

 MMsINC code: MMs00801246
Type: Neutral
Formula: C21H25Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(CC(O)(CCC)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C21H25Cl2NO/c1-3-12-21(25)13-19(15-4-8-17(22)9-5-15)24-20(14(21)2)16-6-10-18(23)11-7-16/h4-11,14,19-20,24-25H,3,12-13H2,1-2H3/t14-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.343 g/mol  logS: -5.95767  SlogP: 6.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265686  Sterimol/B1: 2.12748  Sterimol/B2: 3.54914  Sterimol/B3: 5.35536
  Sterimol/B4: 11.0582  Sterimol/L: 14.4346 
 
 Surface and Volume Properties
  Accessible surface: 602.464  Positive charged surface: 314.386  Negative charged surface: 288.078  Volume: 357.5
  Hydrophobic surface: 535.908  Hydrophilic surface: 66.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00801247
CHEMBRIDGE-ZINC04844925