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PUBCHEM-ZINC01873884

 MMsINC code: MMs02828717
Type: Ionized
Formula: C19H25N2O+
SMILES:   Oc1cc2c3c(n(c2cc1C[NH+](CC)CC)CC)cccc3
InChI:   InChI=1/C19H24N2O/c1-4-20(5-2)13-14-11-18-16(12-19(14)22)15-9-7-8-10-17(15)21(18)6-3/h7-12,22H,4-6,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.88221  SlogP: 3.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100601  Sterimol/B1: 2.53563  Sterimol/B2: 4.24519  Sterimol/B3: 4.65067
  Sterimol/B4: 8.00254  Sterimol/L: 15.888 
 
 Surface and Volume Properties
  Accessible surface: 567.594  Positive charged surface: 390.061  Negative charged surface: 166.622  Volume: 319
  Hydrophobic surface: 465.692  Hydrophilic surface: 101.902
 
 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:


MMs02828716
PUBCHEM-ZINC01873884