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IBS-ZINC02094365

 MMsINC code: MMs01783115
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cc(C)c(cc2)C)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-12-7-8-14(11-13(12)2)22-19(25)17-9-10-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-8,11,17,20H,9-10H2,1-2H3,(H,22,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.01312  SlogP: 3.19764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873262  Sterimol/B1: 3.90496  Sterimol/B2: 4.15683  Sterimol/B3: 4.49483
  Sterimol/B4: 5.94636  Sterimol/L: 18.0211 
 
 Surface and Volume Properties
  Accessible surface: 609.515  Positive charged surface: 349.842  Negative charged surface: 259.673  Volume: 341.875
  Hydrophobic surface: 491.329  Hydrophilic surface: 118.186
 
 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.