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PUBCHEM-ZINC03640677

 MMsINC code: MMs03031169
Type: Ionized
Formula: C19H24N3O+
SMILES:   O(CC[NH+](C)C)c1nn(c2c1cccc2)CCc1ccccc1
InChI:   InChI=1/C19H23N3O/c1-21(2)14-15-23-19-17-10-6-7-11-18(17)22(20-19)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.62612  SlogP: 2.06867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037036  Sterimol/B1: 2.10328  Sterimol/B2: 3.7014  Sterimol/B3: 4.80175
  Sterimol/B4: 8.40104  Sterimol/L: 17.6908 
 
 Surface and Volume Properties
  Accessible surface: 627.283  Positive charged surface: 446.759  Negative charged surface: 173.996  Volume: 331.125
  Hydrophobic surface: 556.02  Hydrophilic surface: 71.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03031168
PUBCHEM-ZINC03640677