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AURORAFEINCHEMIE-ZINC04029973

 MMsINC code: MMs00463724
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H23N3O4/c1-27-16-9-7-14(8-10-16)12-23-21(26)24-19(20(25)28-2)11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,19,22H,11-12H2,1-2H3,(H2,23,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.95005  SlogP: 3.02637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0799797  Sterimol/B1: 2.70683  Sterimol/B2: 5.0603  Sterimol/B3: 6.19253
  Sterimol/B4: 7.23687  Sterimol/L: 17.0746 
 
 Surface and Volume Properties
  Accessible surface: 683.603  Positive charged surface: 469.297  Negative charged surface: 210.782  Volume: 368.5
  Hydrophobic surface: 549.144  Hydrophilic surface: 134.459
 
 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.