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ASINEX-ZINC04190688

 MMsINC code: MMs00316794
Type: Ionized
Formula: C19H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H27N5O/c25-17-11-9-15(10-12-17)18(23-13-5-2-6-14-23)19-20-21-22-24(19)16-7-3-1-4-8-16/h9-12,16,18,25H,1-8,13-14H2/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=24.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -2.53959  SlogP: 2.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144101  Sterimol/B1: 3.77688  Sterimol/B2: 4.75607  Sterimol/B3: 4.984
  Sterimol/B4: 6.85658  Sterimol/L: 14.8455 
 
 Surface and Volume Properties
  Accessible surface: 588.699  Positive charged surface: 418.408  Negative charged surface: 136.528  Volume: 349
  Hydrophobic surface: 503.147  Hydrophilic surface: 85.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00316793
ASINEX-ZINC04190688