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ASINEX-ZINC01332488

 MMsINC code: MMs00237924
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)C(=O)c1cc(OC)ccc1)C
InChI:   InChI=1/C23H26N4O2S/c1-15-24-21(20-18-8-3-4-9-19(18)30-22(20)25-15)26-10-12-27(13-11-26)23(28)16-6-5-7-17(14-16)29-2/h5-7,14H,3-4,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=164.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.90614  SlogP: 3.84946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141374  Sterimol/B1: 2.04603  Sterimol/B2: 3.29399  Sterimol/B3: 6.37426
  Sterimol/B4: 10.4882  Sterimol/L: 16.402 
 
 Surface and Volume Properties
  Accessible surface: 683.869  Positive charged surface: 478.875  Negative charged surface: 201.754  Volume: 399.875
  Hydrophobic surface: 596.269  Hydrophilic surface: 87.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.