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PUBCHEM-ZINC01342039

 MMsINC code: MMs02798061
Type: Neutral
Formula: C17H26N4O
SMILES:   O=C(NC1CCCCC1C)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H26N4O/c1-13-5-2-3-6-15(13)20-16(22)14-7-11-21(12-8-14)17-18-9-4-10-19-17/h4,9-10,13-15H,2-3,5-8,11-12H2,1H3,(H,20,22)/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -2.97123  SlogP: 2.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322101  Sterimol/B1: 2.39135  Sterimol/B2: 2.85555  Sterimol/B3: 3.51611
  Sterimol/B4: 6.40103  Sterimol/L: 18.4289 
 
 Surface and Volume Properties
  Accessible surface: 561.321  Positive charged surface: 458.231  Negative charged surface: 103.09  Volume: 307.75
  Hydrophobic surface: 481.351  Hydrophilic surface: 79.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.