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IBS-ZINC02801917

 MMsINC code: MMs01870177
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CCC)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.14555  SlogP: 3.74907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204012  Sterimol/B1: 2.18705  Sterimol/B2: 6.32591  Sterimol/B3: 6.7938
  Sterimol/B4: 8.63546  Sterimol/L: 16.7387 
 
 Surface and Volume Properties
  Accessible surface: 669.53  Positive charged surface: 458.933  Negative charged surface: 205.739  Volume: 366.125
  Hydrophobic surface: 511.341  Hydrophilic surface: 158.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.