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CHEMBRIDGE-ZINC00445283

 MMsINC code: MMs00617292
Type: Neutral
Formula: C18H22N3+
SMILES:   [nH+]1c2c(n(CCC(C)C)c1-c1ccc(N)cc1)cccc2
InChI:   InChI=1/C18H21N3/c1-13(2)11-12-21-17-6-4-3-5-16(17)20-18(21)14-7-9-15(19)10-8-14/h3-10,13H,11-12,19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -5.64016  SlogP: 4.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121375  Sterimol/B1: 2.29922  Sterimol/B2: 2.5101  Sterimol/B3: 4.75756
  Sterimol/B4: 10.1685  Sterimol/L: 14.5396 
 
 Surface and Volume Properties
  Accessible surface: 548.599  Positive charged surface: 376.72  Negative charged surface: 171.879  Volume: 299.5
  Hydrophobic surface: 407.03  Hydrophilic surface: 141.569
 
 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


MMs00617293
CHEMBRIDGE-ZINC00445283