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ASINEX-ZINC01357192

 MMsINC code: MMs00244743
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1cccc1CNC(=O)CN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C18H23N3O2S/c1-23-16-5-2-4-15(12-16)21-9-7-20(8-10-21)14-18(22)19-13-17-6-3-11-24-17/h2-6,11-12H,7-10,13-14H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=151.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -3.15654  SlogP: 2.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253235  Sterimol/B1: 2.46318  Sterimol/B2: 3.25463  Sterimol/B3: 3.57711
  Sterimol/B4: 6.6252  Sterimol/L: 20.9706 
 
 Surface and Volume Properties
  Accessible surface: 629.12  Positive charged surface: 432.449  Negative charged surface: 196.671  Volume: 336.75
  Hydrophobic surface: 556.895  Hydrophilic surface: 72.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00244744
ASINEX-ZINC01357192