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ENAMINE-ZINC06582012

 MMsINC code: MMs01677070
Type: Ionized
Formula: C23H28ClN4O2+
SMILES:   Clc1n(nc(C)c1C(=O)NCC([NH+]1CCCC1)c1occc1)Cc1ccc(cc1)C
InChI:   InChI=1/C23H27ClN4O2/c1-16-7-9-18(10-8-16)15-28-22(24)21(17(2)26-28)23(29)25-14-19(20-6-5-13-30-20)27-11-3-4-12-27/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,25,29)/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.956 g/mol  logS: -5.40717  SlogP: 3.30634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165823  Sterimol/B1: 2.45989  Sterimol/B2: 3.41335  Sterimol/B3: 6.54512
  Sterimol/B4: 9.33903  Sterimol/L: 17.6903 
 
 Surface and Volume Properties
  Accessible surface: 716.261  Positive charged surface: 457.183  Negative charged surface: 259.078  Volume: 419
  Hydrophobic surface: 660.69  Hydrophilic surface: 55.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01677069
ENAMINE-ZINC06582012