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FDA-ZINC00001275

 MMsINC code: MMs01724877
Type: Ionized
Formula: C18H22N3O+
SMILES:   O=C1N(c2c(N(c3c1cccc3)C)cccc2)CC[NH+](C)C
InChI:   InChI=1/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -3.22815  SlogP: 1.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176305  Sterimol/B1: 2.09484  Sterimol/B2: 5.59326  Sterimol/B3: 5.92357
  Sterimol/B4: 6.42734  Sterimol/L: 13.8539 
 
 Surface and Volume Properties
  Accessible surface: 544.752  Positive charged surface: 408.427  Negative charged surface: 136.325  Volume: 311.125
  Hydrophobic surface: 472.352  Hydrophilic surface: 72.4
 
 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:


MMs01724876
FDA-ZINC00001275