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CHEMDIV-ZINC00949586

MMsINC code: MMs00859972

Type: Neutral
Formula: C21H20N2O4
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccc(cc1)C)CC
InChI:   InChI=1/C21H20N2O4/c1-4-27-21(25)17-12-22-18-10-7-14(20(24)26-3)11-16(18)19(17)23-15-8-5-13(2)6-9-15/h5-12H,4H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.15833  SlogP: 4.25012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884636  Sterimol/B1: 3.47227  Sterimol/B2: 3.88431  Sterimol/B3: 3.99617
  Sterimol/B4: 9.58841  Sterimol/L: 18.1144 
 
 Surface and Volume Properties
  Accessible surface: 647.398  Positive charged surface: 448.915  Negative charged surface: 195.793  Volume: 350.75
  Hydrophobic surface: 525.226  Hydrophilic surface: 122.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.