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ASINEX-ZINC04241388

 MMsINC code: MMs00321333
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNC(=O)c1ccccc1C
InChI:   InChI=1/C20H22N4OS/c1-13-6-2-3-7-14(13)19(25)22-11-10-21-18-17-15-8-4-5-9-16(15)26-20(17)24-12-23-18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,25)(H,21,23,24)

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Potential Energy
Epot(MMFF94)=81.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -6.16359  SlogP: 3.72036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012851  Sterimol/B1: 2.20612  Sterimol/B2: 2.55168  Sterimol/B3: 3.33962
  Sterimol/B4: 9.09125  Sterimol/L: 18.7638 
 
 Surface and Volume Properties
  Accessible surface: 630.848  Positive charged surface: 421.88  Negative charged surface: 203.863  Volume: 351.125
  Hydrophobic surface: 522.996  Hydrophilic surface: 107.852
 
 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.