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CHEMDIV-ZINC04140536

 MMsINC code: MMs00928766
Type: Ionized
Formula: C22H22NO2-
SMILES:   O=C([O-])c1ccc(cc1)C1Nc2c(cc(cc2)C(C)C)C2C1CC=C2
InChI:   InChI=1/C22H23NO2/c1-13(2)16-10-11-20-19(12-16)17-4-3-5-18(17)21(23-20)14-6-8-15(9-7-14)22(24)25/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/p-1/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -5.35479  SlogP: 4.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109954  Sterimol/B1: 3.23169  Sterimol/B2: 3.32852  Sterimol/B3: 4.96914
  Sterimol/B4: 8.66013  Sterimol/L: 16.8625 
 
 Surface and Volume Properties
  Accessible surface: 600.177  Positive charged surface: 359.207  Negative charged surface: 240.97  Volume: 338.875
  Hydrophobic surface: 420.117  Hydrophilic surface: 180.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00928765
CHEMDIV-ZINC04140536