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ASINEX-ZINC00879244

 MMsINC code: MMs00205115
Type: Neutral
Formula: C21H22N2O4
SMILES:   o1c2c(CCCC2)c(C(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)c1C
InChI:   InChI=1/C21H22N2O4/c1-12-19(15-7-3-5-9-18(15)27-12)20(24)23-17(21(25)26)10-13-11-22-16-8-4-2-6-14(13)16/h2,4,6,8,11,17,22H,3,5,7,9-10H2,1H3,(H,23,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.64697  SlogP: 3.37373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160456  Sterimol/B1: 2.3297  Sterimol/B2: 3.60717  Sterimol/B3: 4.37812
  Sterimol/B4: 10.5987  Sterimol/L: 13.3656 
 
 Surface and Volume Properties
  Accessible surface: 576.825  Positive charged surface: 372.595  Negative charged surface: 201.519  Volume: 347.75
  Hydrophobic surface: 415.819  Hydrophilic surface: 161.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00205116
ASINEX-ZINC00879244