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ASINEX-ZINC00920939

 MMsINC code: MMs00221013
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OCC)c1NCc1ccncc1
InChI:   InChI=1/C24H27N3O2S/c1-2-29-20-10-7-6-9-19(20)27-23(28)22-18-8-4-3-5-11-21(18)30-24(22)26-16-17-12-14-25-15-13-17/h6-7,9-10,12-15,26H,2-5,8,11,16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.60772  SlogP: 5.94144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194618  Sterimol/B1: 2.26502  Sterimol/B2: 2.89241  Sterimol/B3: 7.23197
  Sterimol/B4: 10.7236  Sterimol/L: 15.7464 
 
 Surface and Volume Properties
  Accessible surface: 738.534  Positive charged surface: 517.988  Negative charged surface: 220.546  Volume: 408.375
  Hydrophobic surface: 657.837  Hydrophilic surface: 80.697
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.