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ASINEX-ZINC01354360

 MMsINC code: MMs00243714
Type: Neutral
Formula: C24H25N3OS
SMILES:   s1cc(nc1NC1CCCC1)-c1cc2CCN(c2cc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C24H25N3OS/c1-16-5-4-6-19(13-16)23(28)27-12-11-18-14-17(9-10-22(18)27)21-15-29-24(26-21)25-20-7-2-3-8-20/h4-6,9-10,13-15,20H,2-3,7-8,11-12H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=139.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -6.5256  SlogP: 5.67589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146733  Sterimol/B1: 3.23358  Sterimol/B2: 3.74773  Sterimol/B3: 3.78433
  Sterimol/B4: 5.59808  Sterimol/L: 22.8849 
 
 Surface and Volume Properties
  Accessible surface: 697.201  Positive charged surface: 436.336  Negative charged surface: 260.866  Volume: 392.5
  Hydrophobic surface: 632.988  Hydrophilic surface: 64.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.