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CHEMDIV-ZINC07000235

 MMsINC code: MMs01069175
Type: Neutral
Formula: C15H25N3O2
SMILES:   o1nc(c2CCCCc12)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C15H25N3O2/c1-3-18(4-2)11-7-10-16-15(19)14-12-8-5-6-9-13(12)20-17-14/h3-11H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=43.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -2.17317  SlogP: 2.01504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306722  Sterimol/B1: 2.15984  Sterimol/B2: 2.4514  Sterimol/B3: 4.34669
  Sterimol/B4: 6.35974  Sterimol/L: 17.7461 
 
 Surface and Volume Properties
  Accessible surface: 564.292  Positive charged surface: 427.883  Negative charged surface: 136.409  Volume: 289.25
  Hydrophobic surface: 443.528  Hydrophilic surface: 120.764
 
 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


MMs01069176
CHEMDIV-ZINC07000235