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AURORAFEINCHEMIE-ZINC04084533

 MMsINC code: MMs00467830
Type: Neutral
Formula: C21H23N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(CC(C)C)C(OC)=O)ccc1)cccc2
InChI:   InChI=1/C21H23N3O4/c1-13(2)11-17(20(25)27-3)24-21(26)22-15-8-6-7-14(12-15)19-23-16-9-4-5-10-18(16)28-19/h4-10,12-13,17H,11H2,1-3H3,(H2,22,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -6.71145  SlogP: 4.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350777  Sterimol/B1: 2.38492  Sterimol/B2: 3.46489  Sterimol/B3: 4.61477
  Sterimol/B4: 9.1671  Sterimol/L: 18.5065 
 
 Surface and Volume Properties
  Accessible surface: 686.062  Positive charged surface: 449.405  Negative charged surface: 236.657  Volume: 364.875
  Hydrophobic surface: 520.796  Hydrophilic surface: 165.266
 
 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.