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ASINEX-ZINC04603244

 MMsINC code: MMs00355338
Type: Ionized
Formula: C19H35N2O+
SMILES:   O=C(N1CCC(CC1)C)C1CC[NH+](CC1)CC1CCCCC1
InChI:   InChI=1/C19H34N2O/c1-16-7-13-21(14-8-16)19(22)18-9-11-20(12-10-18)15-17-5-3-2-4-6-17/h16-18H,2-15H2,1H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=21.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.502 g/mol  logS: -3.28322  SlogP: 2.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682764  Sterimol/B1: 2.77369  Sterimol/B2: 3.40346  Sterimol/B3: 4.63273
  Sterimol/B4: 5.16189  Sterimol/L: 18.7225 
 
 Surface and Volume Properties
  Accessible surface: 604.951  Positive charged surface: 512.609  Negative charged surface: 92.3421  Volume: 342.25
  Hydrophobic surface: 543.657  Hydrophilic surface: 61.294
 
 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:


MMs00355337
ASINEX-ZINC04603244