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PUBCHEM-ZINC05320256

 MMsINC code: MMs03239499
Type: Neutral
Formula: C19H21N3S
SMILES:   S1c2c(N(c3c1cccc3)CC(CN(C)C)C)cc(cc2)C#N
InChI:   InChI=1/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -4.39256  SlogP: 4.35868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14713  Sterimol/B1: 2.66367  Sterimol/B2: 4.65179  Sterimol/B3: 5.54168
  Sterimol/B4: 8.45509  Sterimol/L: 13.3549 
 
 Surface and Volume Properties
  Accessible surface: 564.699  Positive charged surface: 361.003  Negative charged surface: 203.696  Volume: 325.375
  Hydrophobic surface: 431.57  Hydrophilic surface: 133.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03239500
PUBCHEM-ZINC05320256