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ASINEX-ZINC01341998

 MMsINC code: MMs00240234
Type: Neutral
Formula: C16H24N4O
SMILES:   O=C(NC1CCCCC1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C16H24N4O/c21-15(19-14-7-2-1-3-8-14)13-6-4-11-20(12-13)16-17-9-5-10-18-16/h5,9-10,13-14H,1-4,6-8,11-12H2,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -2.76946  SlogP: 2.1419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040368  Sterimol/B1: 2.37887  Sterimol/B2: 3.08483  Sterimol/B3: 3.12179
  Sterimol/B4: 8.06815  Sterimol/L: 16.3275 
 
 Surface and Volume Properties
  Accessible surface: 549.416  Positive charged surface: 446.817  Negative charged surface: 102.599  Volume: 293.125
  Hydrophobic surface: 488.466  Hydrophilic surface: 60.95
 
 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: no related molecules available.