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ASINEX-ZINC04848587

 MMsINC code: MMs00378974
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1ccccc1)CC
InChI:   InChI=1/C21H24N4OS/c1-2-17-24-19(18-15-10-6-7-11-16(15)27-21(18)25-17)22-12-13-23-20(26)14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=67.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.88373  SlogP: 3.97431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203805  Sterimol/B1: 2.12894  Sterimol/B2: 2.53684  Sterimol/B3: 3.7356
  Sterimol/B4: 10.8828  Sterimol/L: 18.7375 
 
 Surface and Volume Properties
  Accessible surface: 683.323  Positive charged surface: 444.079  Negative charged surface: 232.992  Volume: 369.75
  Hydrophobic surface: 573.857  Hydrophilic surface: 109.466
 
 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: no related molecules available.