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PUBCHEM-ZINC06451069

 MMsINC code: MMs03740150
Type: Neutral
Formula: C17H21N3OS
SMILES:   s1cc(nc1C1CCNCC1)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C17H21N3OS/c1-2-12-4-3-5-14(10-12)19-16(21)15-11-22-17(20-15)13-6-8-18-9-7-13/h3-5,10-11,13,18H,2,6-9H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=49.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.42729  SlogP: 3.42477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454168  Sterimol/B1: 2.33846  Sterimol/B2: 3.27484  Sterimol/B3: 3.9941
  Sterimol/B4: 7.80762  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 583.709  Positive charged surface: 393.289  Negative charged surface: 190.419  Volume: 307.375
  Hydrophobic surface: 481.339  Hydrophilic surface: 102.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03740151
PUBCHEM-ZINC06451069