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CHEMBLOCK-ZINC04689753

 MMsINC code: MMs00569546
Type: Ionized
Formula: C22H25N2O4-
SMILES:   O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H26N2O4/c1-14(25)23-18-11-7-16(8-12-18)21(28)24-19(13-20(26)27)15-5-9-17(10-6-15)22(2,3)4/h5-12,19H,13H2,1-4H3,(H,23,25)(H,24,28)(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)=54.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -5.66615  SlogP: 2.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707874  Sterimol/B1: 2.82453  Sterimol/B2: 3.26901  Sterimol/B3: 4.7758
  Sterimol/B4: 9.52587  Sterimol/L: 19.2734 
 
 Surface and Volume Properties
  Accessible surface: 677.118  Positive charged surface: 401.048  Negative charged surface: 276.07  Volume: 378.25
  Hydrophobic surface: 469.172  Hydrophilic surface: 207.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00569545
CHEMBLOCK-ZINC04689753