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CHEMDIV-ZINC06723826

 MMsINC code: MMs01001692
Type: Neutral
Formula: C19H24ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C19H24ClN3O/c1-13(2)12-21-19(24)17-16-6-4-3-5-11-23(16)18(22-17)14-7-9-15(20)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=70.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.874 g/mol  logS: -5.27496  SlogP: 4.58207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500528  Sterimol/B1: 2.81689  Sterimol/B2: 3.79833  Sterimol/B3: 5.88965
  Sterimol/B4: 7.63592  Sterimol/L: 15.4593 
 
 Surface and Volume Properties
  Accessible surface: 609.009  Positive charged surface: 391.235  Negative charged surface: 217.774  Volume: 338.25
  Hydrophobic surface: 527.982  Hydrophilic surface: 81.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.