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IFLAB-ZINC04852898

 MMsINC code: MMs02066008
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2c(cc(cc2)C(OC)=O)C2NC(=O)N(C1(C2)C)c1cc(ccc1)CC
InChI:   InChI=1/C21H22N2O4/c1-4-13-6-5-7-15(10-13)23-20(25)22-17-12-21(23,2)27-18-9-8-14(11-16(17)18)19(24)26-3/h5-11,17H,4,12H2,1-3H3,(H,22,25)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.39397  SlogP: 3.90067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756522  Sterimol/B1: 3.73694  Sterimol/B2: 4.67526  Sterimol/B3: 4.77565
  Sterimol/B4: 5.15214  Sterimol/L: 18.7751 
 
 Surface and Volume Properties
  Accessible surface: 604.492  Positive charged surface: 406.756  Negative charged surface: 197.736  Volume: 347.625
  Hydrophobic surface: 464.589  Hydrophilic surface: 139.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.