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ASINEX-ZINC00915008

 MMsINC code: MMs00217871
Type: Neutral
Formula: C21H23N3O4
SMILES:   O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1ccccc1C(OCC)=O)C
InChI:   InChI=1/C21H23N3O4/c1-4-28-21(27)14-7-5-6-8-15(14)23-19(25)11-18-20(26)24-17-10-13(3)12(2)9-16(17)22-18/h5-10,18,22H,4,11H2,1-3H3,(H,23,25)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -5.0674  SlogP: 3.24154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128287  Sterimol/B1: 2.38609  Sterimol/B2: 3.15971  Sterimol/B3: 5.36
  Sterimol/B4: 9.57562  Sterimol/L: 15.5251 
 
 Surface and Volume Properties
  Accessible surface: 671.484  Positive charged surface: 433.519  Negative charged surface: 237.965  Volume: 361.625
  Hydrophobic surface: 511.104  Hydrophilic surface: 160.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.