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NIH-ZINC01051306

 MMsINC code: MMs02522481
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)=55.4067 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: 0.0523129  Sterimol/B1: 3.54844  Sterimol/B2: 3.87604  Sterimol/B3: 4.74981
  Sterimol/B4: 5.10965  Sterimol/L: 19.1636 
 
 Surface and Volume Properties
  Accessible surface: 626.652  Positive charged surface: 372.308  Negative charged surface: 254.344  Volume: 362.625
  Hydrophobic surface: 486.211  Hydrophilic surface: 140.441
 
 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:


MMs02522480
NIH-ZINC01051306