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PUBCHEM-ZINC00824563

MMsINC code: MMs02738911

Type: Ionized
Formula: C22H23N2O3-
SMILES:   O=C1N2C(Nc3c1cccc3)C(C)(C)C(c1c2c(ccc1)C(=O)[O-])C(C)C
InChI:   InChI=1/C22H24N2O3/c1-12(2)17-14-9-7-10-15(20(26)27)18(14)24-19(25)13-8-5-6-11-16(13)23-21(24)22(17,3)4/h5-12,17,21,23H,1-4H3,(H,26,27)/p-1/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -5.6396  SlogP: 3.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151002  Sterimol/B1: 3.85877  Sterimol/B2: 3.86398  Sterimol/B3: 4.50478
  Sterimol/B4: 7.68052  Sterimol/L: 14.3858 
 
 Surface and Volume Properties
  Accessible surface: 562.102  Positive charged surface: 318.055  Negative charged surface: 244.046  Volume: 354
  Hydrophobic surface: 407.975  Hydrophilic surface: 154.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02738910
PUBCHEM-ZINC00824563