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AURORAFEINCHEMIE-ZINC04086687

 MMsINC code: MMs00468256
Type: Neutral
Formula: C21H23N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(C(CC)C)C(OC)=O)ccc1)cccc2
InChI:   InChI=1/C21H23N3O4/c1-4-13(2)18(20(25)27-3)24-21(26)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-13,18H,4H2,1-3H3,(H2,22,24,26)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -6.398  SlogP: 4.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370764  Sterimol/B1: 2.47369  Sterimol/B2: 2.92977  Sterimol/B3: 5.03757
  Sterimol/B4: 7.89653  Sterimol/L: 19.9077 
 
 Surface and Volume Properties
  Accessible surface: 660.829  Positive charged surface: 435.167  Negative charged surface: 225.662  Volume: 364.375
  Hydrophobic surface: 512.86  Hydrophilic surface: 147.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.