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COMGENEX-ZINC06690217

 MMsINC code: MMs01185496
Type: Neutral
Formula: C18H20N3+
SMILES:   [nH+]1ccn(Cc2ccccc2C)c1CNc1ccccc1
InChI:   InChI=1/C18H19N3/c1-15-7-5-6-8-16(15)14-21-12-11-19-18(21)13-20-17-9-3-2-4-10-17/h2-12,20H,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.379 g/mol  logS: -3.49672  SlogP: 3.80382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155733  Sterimol/B1: 3.5039  Sterimol/B2: 3.74914  Sterimol/B3: 4.73097
  Sterimol/B4: 6.42326  Sterimol/L: 13.3281 
 
 Surface and Volume Properties
  Accessible surface: 505.801  Positive charged surface: 357.953  Negative charged surface: 147.848  Volume: 300.375
  Hydrophobic surface: 414.763  Hydrophilic surface: 91.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01185497
COMGENEX-ZINC06690217