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IBS-ZINC02726703

 MMsINC code: MMs01870075
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(OC)cc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(CC)C
InChI:   InChI=1/C24H25N3O3/c1-5-14(2)25-24(28)20-13-17-16-8-6-7-9-19(16)26-22(17)23(27-20)18-12-15(29-3)10-11-21(18)30-4/h6-14,26H,5H2,1-4H3,(H,25,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.9145  SlogP: 4.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129585  Sterimol/B1: 2.04981  Sterimol/B2: 6.52091  Sterimol/B3: 7.11693
  Sterimol/B4: 8.23302  Sterimol/L: 15.4242 
 
 Surface and Volume Properties
  Accessible surface: 704.479  Positive charged surface: 469.539  Negative charged surface: 220.956  Volume: 396.375
  Hydrophobic surface: 595.225  Hydrophilic surface: 109.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.