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ENAMINE-ZINC03453682

 MMsINC code: MMs01452425
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(cc(OC)c2O)CC=C)ccc1
InChI:   InChI=1/C21H25ClN2O2/c1-3-5-16-12-17(21(25)20(13-16)26-2)15-23-8-10-24(11-9-23)19-7-4-6-18(22)14-19/h3-4,6-7,12-14,25H,1,5,8-11,15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.02125  SlogP: 4.37127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109956  Sterimol/B1: 2.55924  Sterimol/B2: 2.78172  Sterimol/B3: 5.75358
  Sterimol/B4: 8.80404  Sterimol/L: 17.6755 
 
 Surface and Volume Properties
  Accessible surface: 653.148  Positive charged surface: 437.36  Negative charged surface: 215.788  Volume: 368.5
  Hydrophobic surface: 546.19  Hydrophilic surface: 106.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01452426
ENAMINE-ZINC03453682