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ASINEX-ZINC04894526

 MMsINC code: MMs00397255
Type: Ionized
Formula: C15H27N2O+
SMILES:   O=C(NCCC=1CCCCC=1)C[NH2+]C1CCCC1
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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.394 g/mol  logS: -2.42893  SlogP: 1.4991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316852  Sterimol/B1: 3.3808  Sterimol/B2: 3.48331  Sterimol/B3: 3.5399
  Sterimol/B4: 3.77205  Sterimol/L: 18.4892 
 
 Surface and Volume Properties
  Accessible surface: 556.638  Positive charged surface: 453.75  Negative charged surface: 102.888  Volume: 280.25
  Hydrophobic surface: 467.39  Hydrophilic surface: 89.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00397254
ASINEX-ZINC04894526