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ASINEX-ZINC04192194

 MMsINC code: MMs00316920
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(C(=O)CN(C(=O)c1[nH]c(cc1)-c1ccccc1)C(C(=O)NC(C)(C)C)C)CC
InChI:   InChI=1/C22H29N3O4/c1-6-29-19(26)14-25(15(2)20(27)24-22(3,4)5)21(28)18-13-12-17(23-18)16-10-8-7-9-11-16/h7-13,15,23H,6,14H2,1-5H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -4.63313  SlogP: 2.9902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870775  Sterimol/B1: 2.27684  Sterimol/B2: 4.03483  Sterimol/B3: 4.28159
  Sterimol/B4: 9.75841  Sterimol/L: 17.6441 
 
 Surface and Volume Properties
  Accessible surface: 653.283  Positive charged surface: 399.101  Negative charged surface: 254.182  Volume: 395.125
  Hydrophobic surface: 488.385  Hydrophilic surface: 164.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.