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ENAMINE-ZINC02639315

 MMsINC code: MMs01267991
Type: Neutral
Formula: C19H21Cl2FN2O2
SMILES:   Clc1ccc(Cl)cc1OCC(O)CN1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C19H21Cl2FN2O2/c20-14-5-6-16(21)19(11-14)26-13-15(25)12-23-7-9-24(10-8-23)18-4-2-1-3-17(18)22/h1-6,11,15,25H,7-10,12-13H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=166.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.293 g/mol  logS: -4.76476  SlogP: 3.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370062  Sterimol/B1: 2.87544  Sterimol/B2: 3.88874  Sterimol/B3: 4.02123
  Sterimol/B4: 6.10024  Sterimol/L: 20.4482 
 
 Surface and Volume Properties
  Accessible surface: 654.67  Positive charged surface: 358.33  Negative charged surface: 296.34  Volume: 356.625
  Hydrophobic surface: 600.897  Hydrophilic surface: 53.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01267992
ENAMINE-ZINC02639315