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COMGENEX-ZINC06677217

 MMsINC code: MMs01179667
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1ccnc1CN(C(C)c1ccccc1)C(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H19N3OS/c1-16(17-7-3-2-4-8-17)25(15-21-23-13-14-27-21)22(26)20-12-11-18-9-5-6-10-19(18)24-20/h2-14,16H,15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=147.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -4.73094  SlogP: 5.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994938  Sterimol/B1: 3.42077  Sterimol/B2: 3.80475  Sterimol/B3: 4.38176
  Sterimol/B4: 7.24892  Sterimol/L: 15.8868 
 
 Surface and Volume Properties
  Accessible surface: 594.633  Positive charged surface: 327.938  Negative charged surface: 260.459  Volume: 355.625
  Hydrophobic surface: 543.102  Hydrophilic surface: 51.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.