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ASINEX-ZINC04965998

 MMsINC code: MMs00414892
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C(NC1CCC(CC1)C)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C18H28N4O/c1-13-3-5-16(6-4-13)21-17(23)15-8-11-22(12-9-15)18-19-10-7-14(2)20-18/h7,10,13,15-16H,3-6,8-9,11-12H2,1-2H3,(H,21,23)/t13-,16+

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Potential Energy
Epot(MMFF94)=53.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.59807  SlogP: 2.69632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517121  Sterimol/B1: 2.17566  Sterimol/B2: 3.26958  Sterimol/B3: 3.91623
  Sterimol/B4: 7.58041  Sterimol/L: 16.5568 
 
 Surface and Volume Properties
  Accessible surface: 596.828  Positive charged surface: 472.146  Negative charged surface: 124.682  Volume: 327.875
  Hydrophobic surface: 518.14  Hydrophilic surface: 78.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.