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ASINEX-ZINC04984874

 MMsINC code: MMs00422351
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1N(c2c(cccc2)C(=O)N2C1CCC2)CC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H21N3O4/c1-14(26)15-8-10-16(11-9-15)23-20(27)13-25-18-6-3-2-5-17(18)21(28)24-12-4-7-19(24)22(25)29/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.53104  SlogP: 2.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119819  Sterimol/B1: 3.60549  Sterimol/B2: 5.2048  Sterimol/B3: 5.33681
  Sterimol/B4: 6.87391  Sterimol/L: 16.4813 
 
 Surface and Volume Properties
  Accessible surface: 636.143  Positive charged surface: 392.328  Negative charged surface: 243.815  Volume: 363
  Hydrophobic surface: 504.361  Hydrophilic surface: 131.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.