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PUBCHEM-ZINC05261323

 MMsINC code: MMs03228949
Type: Ionized
Formula: C17H25N2O+
SMILES:   Oc1c2ncccc2ccc1C([NH+](CC)CC)C(C)C
InChI:   InChI=1/C17H24N2O/c1-5-19(6-2)16(12(3)4)14-10-9-13-8-7-11-18-15(13)17(14)20/h7-12,16,20H,5-6H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -2.8437  SlogP: 2.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266949  Sterimol/B1: 2.55764  Sterimol/B2: 3.9048  Sterimol/B3: 6.04702
  Sterimol/B4: 6.35815  Sterimol/L: 13.6616 
 
 Surface and Volume Properties
  Accessible surface: 514.883  Positive charged surface: 368.678  Negative charged surface: 141.475  Volume: 300.125
  Hydrophobic surface: 395.292  Hydrophilic surface: 119.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03228948
PUBCHEM-ZINC05261323