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ASINEX-ZINC04006978

 MMsINC code: MMs00295768
Type: Ionized
Formula: C15H26NO+
SMILES:   O=C(CC[NH+](C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H25NO/c1-16(2)4-3-14(17)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,3-10H2,1-2H3/p+1/t11-,12+,13-,15-

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Potential Energy
Epot(MMFF94)=38.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -3.07518  SlogP: 1.3065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121182  Sterimol/B1: 2.71655  Sterimol/B2: 3.52937  Sterimol/B3: 4.27442
  Sterimol/B4: 5.11257  Sterimol/L: 13.808 
 
 Surface and Volume Properties
  Accessible surface: 475.644  Positive charged surface: 419.199  Negative charged surface: 56.4457  Volume: 259.25
  Hydrophobic surface: 392.949  Hydrophilic surface: 82.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00295767
ASINEX-ZINC04006978