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CHEMDIV-ZINC00956374

 MMsINC code: MMs00860329
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cccc(C)c1C
InChI:   InChI=1/C21H22N2O4/c1-13-6-5-9-19(14(13)2)27-12-20(24)23-18(21(25)26)10-15-11-22-17-8-4-3-7-16(15)17/h3-9,11,18,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.35733  SlogP: 2.97561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12656  Sterimol/B1: 3.15453  Sterimol/B2: 4.6159  Sterimol/B3: 5.70616
  Sterimol/B4: 7.25088  Sterimol/L: 16.6261 
 
 Surface and Volume Properties
  Accessible surface: 653.374  Positive charged surface: 385.879  Negative charged surface: 263.638  Volume: 353.125
  Hydrophobic surface: 492.081  Hydrophilic surface: 161.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00860330
CHEMDIV-ZINC00956374