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CHEMDIV-ZINC05144534

 MMsINC code: MMs00991841
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C20H27N3OS/c1-14-5-8-16(9-6-14)21-19(24)15-7-10-17-18(13-15)25-20(22-17)23-11-3-2-4-12-23/h7,10,13-14,16H,2-6,8-9,11-12H2,1H3,(H,21,24)/t14-,16-

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Potential Energy
Epot(MMFF94)=78.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.48578  SlogP: 4.5951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204559  Sterimol/B1: 2.8157  Sterimol/B2: 3.38467  Sterimol/B3: 3.69916
  Sterimol/B4: 4.22417  Sterimol/L: 21.4919 
 
 Surface and Volume Properties
  Accessible surface: 641.244  Positive charged surface: 457.842  Negative charged surface: 183.401  Volume: 353.375
  Hydrophobic surface: 551.414  Hydrophilic surface: 89.83
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.