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PUBCHEM-ZINC00643432

 MMsINC code: MMs02719124
Type: Neutral
Formula: C23H25N3OS
SMILES:   s1c(cnc1NC(=O)c1cc(ccc1)C)CN1CCC(CC1)c1ccccc1
InChI:   InChI=1/C23H25N3OS/c1-17-6-5-9-20(14-17)22(27)25-23-24-15-21(28-23)16-26-12-10-19(11-13-26)18-7-3-2-4-8-18/h2-9,14-15,19H,10-13,16H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=76.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -5.58084  SlogP: 5.34982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531843  Sterimol/B1: 2.31776  Sterimol/B2: 4.033  Sterimol/B3: 5.81349
  Sterimol/B4: 6.41744  Sterimol/L: 21.2353 
 
 Surface and Volume Properties
  Accessible surface: 694.49  Positive charged surface: 443.608  Negative charged surface: 250.881  Volume: 386.5
  Hydrophobic surface: 625.715  Hydrophilic surface: 68.775
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02719125
PUBCHEM-ZINC00643432