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ASINEX-ZINC01353002

 MMsINC code: MMs00243323
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccccc1NC(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCO
InChI:   InChI=1/C21H23N3O4/c1-14-7-8-17-15(11-14)12-16(20(26)22-17)13-24(9-10-25)21(27)23-18-5-3-4-6-19(18)28-2/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.2782  SlogP: 2.86552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145121  Sterimol/B1: 2.27118  Sterimol/B2: 4.20773  Sterimol/B3: 5.48163
  Sterimol/B4: 9.1006  Sterimol/L: 15.5996 
 
 Surface and Volume Properties
  Accessible surface: 652.533  Positive charged surface: 457.424  Negative charged surface: 195.11  Volume: 362.75
  Hydrophobic surface: 532.873  Hydrophilic surface: 119.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.