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CHEMBRIDGE-ZINC02322036

 MMsINC code: MMs00707180
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)=89.1803 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: 0.183462  Sterimol/B1: 2.39037  Sterimol/B2: 2.83774  Sterimol/B3: 4.55022
  Sterimol/B4: 11.9928  Sterimol/L: 15.0592 
 
 Surface and Volume Properties
  Accessible surface: 615.733  Positive charged surface: 302.477  Negative charged surface: 313.256  Volume: 362.875
  Hydrophobic surface: 543.053  Hydrophilic surface: 72.68
 
 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


MMs00707181
CHEMBRIDGE-ZINC02322036