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ASINEX-ZINC04861762

 MMsINC code: MMs00388408
Type: Neutral
Formula: C20H27ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)N1CCCCC1C
InChI:   InChI=1/C20H27ClN4O/c1-14-4-2-3-9-25(14)19(26)13-24-10-7-15(8-11-24)20-22-17-6-5-16(21)12-18(17)23-20/h5-6,12,14-15H,2-4,7-11,13H2,1H3,(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -3.87849  SlogP: 3.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336352  Sterimol/B1: 2.38586  Sterimol/B2: 3.19299  Sterimol/B3: 3.41215
  Sterimol/B4: 6.7245  Sterimol/L: 20.9599 
 
 Surface and Volume Properties
  Accessible surface: 640.58  Positive charged surface: 438.396  Negative charged surface: 202.185  Volume: 362.75
  Hydrophobic surface: 573.182  Hydrophilic surface: 67.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00388409
ASINEX-ZINC04861762