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ASINEX-ZINC01358882

 MMsINC code: MMs00245317
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)C1CC1)CCc1ccccc1
InChI:   InChI=1/C23H25N3O2S/c27-21-20-17-8-4-5-9-18(17)29-22(20)25-19(24-21)14-26(23(28)16-10-11-16)13-12-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=69.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.45008  SlogP: 3.88151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121826  Sterimol/B1: 2.7724  Sterimol/B2: 3.37254  Sterimol/B3: 5.84902
  Sterimol/B4: 9.72097  Sterimol/L: 17.201 
 
 Surface and Volume Properties
  Accessible surface: 683.121  Positive charged surface: 426.773  Negative charged surface: 256.349  Volume: 391.5
  Hydrophobic surface: 554.174  Hydrophilic surface: 128.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.