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PUBCHEM-ZINC06295345

 MMsINC code: MMs03664203
Type: Neutral
Formula: C18H19N3
SMILES:   [nH]1ncc(CNCc2ccc(cc2)C)c1-c1ccccc1
InChI:   InChI=1/C18H19N3/c1-14-7-9-15(10-8-14)11-19-12-17-13-20-21-18(17)16-5-3-2-4-6-16/h2-10,13,19H,11-12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -4.19842  SlogP: 4.20772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792522  Sterimol/B1: 2.5279  Sterimol/B2: 4.69054  Sterimol/B3: 4.81271
  Sterimol/B4: 6.51879  Sterimol/L: 14.7449 
 
 Surface and Volume Properties
  Accessible surface: 537.22  Positive charged surface: 334.769  Negative charged surface: 202.451  Volume: 290.875
  Hydrophobic surface: 452.87  Hydrophilic surface: 84.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03664204
PUBCHEM-ZINC06295345