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CHEMDIV-ZINC04730075

 MMsINC code: MMs00945041
Type: Ionized
Formula: C23H29ClN3O+
SMILES:   Clc1ccc(cc1)C1=NC2(NC(C1)c1ccccc1O)CC[NH+](CC2)C(C)C
InChI:   InChI=1/C23H28ClN3O/c1-16(2)27-13-11-23(12-14-27)25-20(17-7-9-18(24)10-8-17)15-21(26-23)19-5-3-4-6-22(19)28/h3-10,16,21,26,28H,11-15H2,1-2H3/p+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=43.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -4.85876  SlogP: 3.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124688  Sterimol/B1: 2.99869  Sterimol/B2: 3.67262  Sterimol/B3: 5.20421
  Sterimol/B4: 10.6257  Sterimol/L: 16.4699 
 
 Surface and Volume Properties
  Accessible surface: 677.976  Positive charged surface: 416.119  Negative charged surface: 261.857  Volume: 399.875
  Hydrophobic surface: 578.281  Hydrophilic surface: 99.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00945040
CHEMDIV-ZINC04730075