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ASINEX-ZINC04374670

 MMsINC code: MMs00328010
Type: Neutral
Formula: C18H33N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CCC)NC1CCCCC1
InChI:   InChI=1/C18H33N3O/c1-2-11-21-16-9-6-10-17(21)13-15(12-16)20-18(22)19-14-7-4-3-5-8-14/h14-17H,2-13H2,1H3,(H2,19,20,22)/t15-,16-,17+

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Potential Energy
Epot(MMFF94)=3.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.482 g/mol  logS: -2.80887  SlogP: 3.4138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599836  Sterimol/B1: 2.67695  Sterimol/B2: 3.72947  Sterimol/B3: 3.87473
  Sterimol/B4: 5.8137  Sterimol/L: 18.7278 
 
 Surface and Volume Properties
  Accessible surface: 591.976  Positive charged surface: 479.418  Negative charged surface: 112.558  Volume: 329.75
  Hydrophobic surface: 513.709  Hydrophilic surface: 78.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00328011
ASINEX-ZINC04374670