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PUBCHEM-ZINC03679306

 MMsINC code: MMs03040509
Type: Neutral
Formula: C24H20N2O3
SMILES:   O(c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C24H20N2O3/c27-24(28)21-14-19-18-8-4-5-9-20(18)25-23(19)22(26-21)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13,21-22,25-26H,14H2,(H,27,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -5.29852  SlogP: 4.74397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778304  Sterimol/B1: 3.65249  Sterimol/B2: 4.43015  Sterimol/B3: 4.80271
  Sterimol/B4: 7.95753  Sterimol/L: 17.3335 
 
 Surface and Volume Properties
  Accessible surface: 640.252  Positive charged surface: 364.357  Negative charged surface: 270.325  Volume: 367
  Hydrophobic surface: 513.186  Hydrophilic surface: 127.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.