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PUBCHEM-ZINC06553784

 MMsINC code: MMs03792538
Type: Neutral
Formula: C19H21N3
SMILES:   [nH]1ncc(CNC(C)c2ccccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3/c1-14-8-10-17(11-9-14)19-18(13-21-22-19)12-20-15(2)16-6-4-3-5-7-16/h3-11,13,15,20H,12H2,1-2H3,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.52563  SlogP: 4.59782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212136  Sterimol/B1: 2.06457  Sterimol/B2: 3.26006  Sterimol/B3: 5.06126
  Sterimol/B4: 9.87625  Sterimol/L: 11.536 
 
 Surface and Volume Properties
  Accessible surface: 568.583  Positive charged surface: 363.357  Negative charged surface: 205.226  Volume: 311.25
  Hydrophobic surface: 480.521  Hydrophilic surface: 88.062
 
 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


MMs03792539
PUBCHEM-ZINC06553784