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PUBCHEM-ZINC03640673

 MMsINC code: MMs03031164
Type: Neutral
Formula: C18H21N3O
SMILES:   O(CCCN(C)C)c1nn(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C18H21N3O/c1-20(2)13-8-14-22-18-16-11-6-7-12-17(16)21(19-18)15-9-4-3-5-10-15/h3-7,9-12H,8,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -3.84677  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283132  Sterimol/B1: 2.36294  Sterimol/B2: 3.80126  Sterimol/B3: 6.0068
  Sterimol/B4: 6.38879  Sterimol/L: 16.7732 
 
 Surface and Volume Properties
  Accessible surface: 582.995  Positive charged surface: 403.57  Negative charged surface: 174.34  Volume: 307.75
  Hydrophobic surface: 557.665  Hydrophilic surface: 25.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03031165
PUBCHEM-ZINC03640673