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PUBCHEM-ZINC06160664

 MMsINC code: MMs03571928
Type: Neutral
Formula: C18H19N3
SMILES:   [nH]1ncc(CNC(C)c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C18H19N3/c1-14(15-8-4-2-5-9-15)19-12-17-13-20-21-18(17)16-10-6-3-7-11-16/h2-11,13-14,19H,12H2,1H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -4.05171  SlogP: 4.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147421  Sterimol/B1: 2.57527  Sterimol/B2: 2.98515  Sterimol/B3: 5.28775
  Sterimol/B4: 8.34426  Sterimol/L: 12.5724 
 
 Surface and Volume Properties
  Accessible surface: 519.37  Positive charged surface: 322.447  Negative charged surface: 196.922  Volume: 292.125
  Hydrophobic surface: 425.968  Hydrophilic surface: 93.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03571929
PUBCHEM-ZINC06160664