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ASINEX-ZINC04576107

 MMsINC code: MMs00353228
Type: Neutral
Formula: C19H34N2O
SMILES:   O=C(N1CC(CCC1)C)C1CCN(CC1)CC1CCCCC1
InChI:   InChI=1/C19H34N2O/c1-16-6-5-11-21(14-16)19(22)18-9-12-20(13-10-18)15-17-7-3-2-4-8-17/h16-18H,2-15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.494 g/mol  logS: -2.99416  SlogP: 3.5372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801182  Sterimol/B1: 1.9965  Sterimol/B2: 3.7765  Sterimol/B3: 4.31513
  Sterimol/B4: 6.98265  Sterimol/L: 17.0587 
 
 Surface and Volume Properties
  Accessible surface: 595.9  Positive charged surface: 490.274  Negative charged surface: 105.626  Volume: 336.25
  Hydrophobic surface: 548.483  Hydrophilic surface: 47.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00353229
ASINEX-ZINC04576107