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CHEMDIV-ZINC01082957

 MMsINC code: MMs00862412
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3812 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: 0.141132  Sterimol/B1: 3.40635  Sterimol/B2: 3.801  Sterimol/B3: 5.29352
  Sterimol/B4: 7.13859  Sterimol/L: 16.5363 
 
 Surface and Volume Properties
  Accessible surface: 581.984  Positive charged surface: 364.689  Negative charged surface: 217.295  Volume: 340.875
  Hydrophobic surface: 416.31  Hydrophilic surface: 165.674
 
 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:


MMs00862411
CHEMDIV-ZINC01082957