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ASINEX-ZINC04848561

 MMsINC code: MMs00378949
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1ccc(OC)cc1)C
InChI:   InChI=1/C21H24N4O2S/c1-13-24-19(18-16-5-3-4-6-17(16)28-21(18)25-13)22-11-12-23-20(26)14-7-9-15(27-2)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,23,26)(H,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.73234  SlogP: 3.72896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108602  Sterimol/B1: 2.13922  Sterimol/B2: 2.79274  Sterimol/B3: 3.0866
  Sterimol/B4: 10.0982  Sterimol/L: 20.6363 
 
 Surface and Volume Properties
  Accessible surface: 689.581  Positive charged surface: 471.774  Negative charged surface: 213.157  Volume: 377
  Hydrophobic surface: 588.227  Hydrophilic surface: 101.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.