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NIH-ZINC01051308

 MMsINC code: MMs02522485
Type: Ionized
Formula: C22H21N2O4-
SMILES:   O=C(Nc1ccc(cc1)C(=O)N(C)c1ccccc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)/p-1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -3.63872  SlogP: 2.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312561  Sterimol/B1: 2.42415  Sterimol/B2: 4.04737  Sterimol/B3: 4.6567
  Sterimol/B4: 5.16653  Sterimol/L: 20.7629 
 
 Surface and Volume Properties
  Accessible surface: 634.747  Positive charged surface: 375.191  Negative charged surface: 259.556  Volume: 362.75
  Hydrophobic surface: 489.004  Hydrophilic surface: 145.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02522484
NIH-ZINC01051308