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PUBCHEM-ZINC01622306

 MMsINC code: MMs02816535
Type: Ionized
Formula: C22H19N2O3-
SMILES:   O=C(N1c2c(CC1c1c3c(n(C)c1C)cccc3)cccc2)\C=C\C(=O)[O-]
InChI:   InChI=1/C22H20N2O3/c1-14-22(16-8-4-6-10-18(16)23(14)2)19-13-15-7-3-5-9-17(15)24(19)20(25)11-12-21(26)27/h3-12,19H,13H2,1-2H3,(H,26,27)/p-1/b12-11+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.405 g/mol  logS: -4.69216  SlogP: 2.87789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315447  Sterimol/B1: 2.15739  Sterimol/B2: 4.37515  Sterimol/B3: 6.78099
  Sterimol/B4: 6.88253  Sterimol/L: 13.6671 
 
 Surface and Volume Properties
  Accessible surface: 574.65  Positive charged surface: 317.138  Negative charged surface: 256.107  Volume: 351
  Hydrophobic surface: 453.109  Hydrophilic surface: 121.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02816533
PUBCHEM-ZINC01622306