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VITASM-ZINC04616764

 MMsINC code: MMs03954264
Type: Ionized
Formula: C22H23N2O3-
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H24N2O3/c1-22(2,3)16-10-8-14(9-11-16)20(25)24-19(21(26)27)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,19,23H,12H2,1-3H3,(H,24,25)(H,26,27)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -5.92615  SlogP: 2.55637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825763  Sterimol/B1: 3.4075  Sterimol/B2: 3.9358  Sterimol/B3: 3.93685
  Sterimol/B4: 8.18129  Sterimol/L: 17.0193 
 
 Surface and Volume Properties
  Accessible surface: 634.195  Positive charged surface: 368.872  Negative charged surface: 262.726  Volume: 362
  Hydrophobic surface: 439.154  Hydrophilic surface: 195.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03954263
VITASM-ZINC04616764