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NCID-ZINC05023719

 MMsINC code: MMs02429362
Type: Ionized
Formula: C15H19N2O+
SMILES:   OCC1CC2[NH+](C1)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C15H18N2O/c18-9-10-7-14-15-12(5-6-17(14)8-10)11-3-1-2-4-13(11)16-15/h1-4,10,14,16,18H,5-9H2/p+1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.08303  SlogP: 0.75767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428335  Sterimol/B1: 2.87675  Sterimol/B2: 3.10625  Sterimol/B3: 4.45773
  Sterimol/B4: 4.6005  Sterimol/L: 14.7862 
 
 Surface and Volume Properties
  Accessible surface: 466.29  Positive charged surface: 347.331  Negative charged surface: 113.939  Volume: 245.625
  Hydrophobic surface: 375.921  Hydrophilic surface: 90.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02429361
NCID-ZINC05023719