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ASINEX-ZINC02707548

 MMsINC code: MMs00276686
Type: Ionized
Formula: C13H19N2O2+
SMILES:   OC(Cn1c2c(cccc2)cc1)C[NH2+]CCO
InChI:   InChI=1/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -0.90626  SlogP: -0.1757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771494  Sterimol/B1: 2.433  Sterimol/B2: 3.30431  Sterimol/B3: 4.2873
  Sterimol/B4: 5.83041  Sterimol/L: 14.9871 
 
 Surface and Volume Properties
  Accessible surface: 483.887  Positive charged surface: 346.812  Negative charged surface: 131.947  Volume: 243.75
  Hydrophobic surface: 366.019  Hydrophilic surface: 117.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00276685
ASINEX-ZINC02707548