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ENAMINE-ZINC03329208

 MMsINC code: MMs01375507
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2NCc1ccc(cc1)C)C
InChI:   InChI=1/C19H21N3S/c1-12-3-6-14(7-4-12)10-20-18-17-15-8-5-13(2)9-16(15)23-19(17)22-11-21-18/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,20,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.50624  SlogP: 5.00296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670364  Sterimol/B1: 3.33553  Sterimol/B2: 3.57357  Sterimol/B3: 3.69884
  Sterimol/B4: 9.42387  Sterimol/L: 14.9117 
 
 Surface and Volume Properties
  Accessible surface: 584.623  Positive charged surface: 387.982  Negative charged surface: 191.539  Volume: 321.625
  Hydrophobic surface: 481.328  Hydrophilic surface: 103.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.