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CHEMBRIDGE-ZINC00445283

 MMsINC code: MMs00617293
Type: Tautomer
Formula: C18H21N3
SMILES:   n1c2c(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -5.66455  SlogP: 4.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555889  Sterimol/B1: 2.31043  Sterimol/B2: 2.42162  Sterimol/B3: 4.08145
  Sterimol/B4: 9.6627  Sterimol/L: 14.5196 
 
 Surface and Volume Properties
  Accessible surface: 525.536  Positive charged surface: 338.472  Negative charged surface: 187.064  Volume: 292.5
  Hydrophobic surface: 408.801  Hydrophilic surface: 116.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00617292
CHEMBRIDGE-ZINC00445283