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ASINEX-ZINC00041567

 MMsINC code: MMs00062830
Type: Neutral
Formula: C14H19N3S
SMILES:   s1c2CCCCc2c2c1ncnc2NCC(C)C
InChI:   InChI=1/C14H19N3S/c1-9(2)7-15-13-12-10-5-3-4-6-11(10)18-14(12)17-8-16-13/h8-9H,3-7H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=36.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -4.47995  SlogP: 3.63794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616429  Sterimol/B1: 2.28725  Sterimol/B2: 2.91629  Sterimol/B3: 4.17058
  Sterimol/B4: 7.91652  Sterimol/L: 13.2408 
 
 Surface and Volume Properties
  Accessible surface: 481.199  Positive charged surface: 342.423  Negative charged surface: 133.24  Volume: 259.125
  Hydrophobic surface: 364.844  Hydrophilic surface: 116.355
 
 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.