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CHEMDIV-ZINC00092740

 MMsINC code: MMs00832112
Type: Ionized
Formula: C20H19N2O3-
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)CC
InChI:   InChI=1/C20H20N2O3/c1-2-13-7-9-14(10-8-13)19(23)22-18(20(24)25)11-15-12-21-17-6-4-3-5-16(15)17/h3-10,12,18,21H,2,11H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -4.89571  SlogP: 1.82124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363557  Sterimol/B1: 2.46444  Sterimol/B2: 3.64178  Sterimol/B3: 4.18355
  Sterimol/B4: 6.57604  Sterimol/L: 18.9334 
 
 Surface and Volume Properties
  Accessible surface: 598.001  Positive charged surface: 342.037  Negative charged surface: 251.669  Volume: 327.875
  Hydrophobic surface: 435.605  Hydrophilic surface: 162.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00832111
CHEMDIV-ZINC00092740