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ASINEX-ZINC04971141

 MMsINC code: MMs00418849
Type: Neutral
Formula: C25H25N3OS
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25N3OS/c1-26-21-12-17-30-23(21)18-22(26)25(29)28-15-13-27(14-16-28)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,17-18,24H,13-16H2,1H3

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Potential Energy
Epot(MMFF94)=141.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -4.96693  SlogP: 5.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790353  Sterimol/B1: 2.57497  Sterimol/B2: 2.99056  Sterimol/B3: 4.8934
  Sterimol/B4: 8.71483  Sterimol/L: 17.7195 
 
 Surface and Volume Properties
  Accessible surface: 679.095  Positive charged surface: 405.886  Negative charged surface: 273.209  Volume: 404.875
  Hydrophobic surface: 647.594  Hydrophilic surface: 31.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00418850
ASINEX-ZINC04971141