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ASINEX-ZINC04969441

 MMsINC code: MMs00418478
Type: Neutral
Formula: C15H31N3O
SMILES:   O=C(N1CCC(CC1)C)CNCCCN(CC)CC
InChI:   InChI=1/C15H31N3O/c1-4-17(5-2)10-6-9-16-13-15(19)18-11-7-14(3)8-12-18/h14,16H,4-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=41.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.433 g/mol  logS: -1.44751  SlogP: 1.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354361  Sterimol/B1: 2.24715  Sterimol/B2: 2.52184  Sterimol/B3: 4.47775
  Sterimol/B4: 6.48017  Sterimol/L: 18.4236 
 
 Surface and Volume Properties
  Accessible surface: 585.793  Positive charged surface: 477.098  Negative charged surface: 108.696  Volume: 305.875
  Hydrophobic surface: 470.311  Hydrophilic surface: 115.482
 
 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


MMs00418479
ASINEX-ZINC04969441