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PUBCHEM-ZINC01357946

 MMsINC code: MMs02799157
Type: Neutral
Formula: C17H26N4O
SMILES:   O=C(NC1CCC(CC1)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C17H26N4O/c1-13-5-7-15(8-6-13)20-16(22)14-4-2-11-21(12-14)17-18-9-3-10-19-17/h3,9-10,13-15H,2,4-8,11-12H2,1H3,(H,20,22)/t13-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=52.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -3.28468  SlogP: 2.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103111  Sterimol/B1: 2.07352  Sterimol/B2: 3.79584  Sterimol/B3: 5.60318
  Sterimol/B4: 6.7548  Sterimol/L: 14.8373 
 
 Surface and Volume Properties
  Accessible surface: 564.996  Positive charged surface: 453.925  Negative charged surface: 111.07  Volume: 308.25
  Hydrophobic surface: 490.37  Hydrophilic surface: 74.626
 
 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.