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CHEMDIV-ZINC04116194

MMsINC code: MMs00927627

Type: Ionized
Formula: C22H23N2O3-
SMILES:   O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1C)C)CC
InChI:   InChI=1/C22H24N2O3/c1-5-24-18-9-7-6-8-16(18)17(21(24)22(26)27)13-20(25)23(4)19-12-14(2)10-11-15(19)3/h6-12H,5,13H2,1-4H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -4.83863  SlogP: 3.11341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910296  Sterimol/B1: 3.08961  Sterimol/B2: 3.64623  Sterimol/B3: 4.60231
  Sterimol/B4: 7.99155  Sterimol/L: 15.7801 
 
 Surface and Volume Properties
  Accessible surface: 616.353  Positive charged surface: 381.411  Negative charged surface: 231.219  Volume: 364.75
  Hydrophobic surface: 521.667  Hydrophilic surface: 94.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00927626
CHEMDIV-ZINC04116194