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ENAMINE-ZINC06582012

 MMsINC code: MMs01677069
Type: Neutral
Formula: C23H27ClN4O2
SMILES:   Clc1n(nc(C)c1C(=O)NCC(N1CCCC1)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)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=98.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.948 g/mol  logS: -5.43156  SlogP: 4.72344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845262  Sterimol/B1: 2.64318  Sterimol/B2: 2.89315  Sterimol/B3: 5.85326
  Sterimol/B4: 9.6976  Sterimol/L: 17.7311 
 
 Surface and Volume Properties
  Accessible surface: 710.405  Positive charged surface: 431.532  Negative charged surface: 278.873  Volume: 412.375
  Hydrophobic surface: 649.752  Hydrophilic surface: 60.653
 
 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


MMs01677070
ENAMINE-ZINC06582012