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ASINEX-ZINC04894526

 MMsINC code: MMs00397254
Type: Neutral
Formula: C15H26N2O
SMILES:   O=C(NCCC=1CCCCC=1)CNC1CCCC1
InChI:   InChI=1/C15H26N2O/c18-15(12-17-14-8-4-5-9-14)16-11-10-13-6-2-1-3-7-13/h6,14,17H,1-5,7-12H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=37.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.386 g/mol  logS: -2.45332  SlogP: 2.5253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364097  Sterimol/B1: 3.08225  Sterimol/B2: 3.61516  Sterimol/B3: 3.66736
  Sterimol/B4: 3.82187  Sterimol/L: 18.2392 
 
 Surface and Volume Properties
  Accessible surface: 549.914  Positive charged surface: 433.485  Negative charged surface: 116.429  Volume: 275.625
  Hydrophobic surface: 472.953  Hydrophilic surface: 76.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00397255
ASINEX-ZINC04894526