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CHEMBRIDGE-ZINC01168826

 MMsINC code: MMs00678735
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1cc(ccc1O)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H21N3O3/c1-14-9-11-24-20(12-14)26-21(16-6-8-18(27)19(13-16)29-2)17-7-5-15-4-3-10-25-22(15)23(17)28/h3-13,21,27-28H,1-2H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.1592  SlogP: 4.65502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228483  Sterimol/B1: 2.21803  Sterimol/B2: 4.97479  Sterimol/B3: 7.31412
  Sterimol/B4: 7.32123  Sterimol/L: 15.9899 
 
 Surface and Volume Properties
  Accessible surface: 647.022  Positive charged surface: 431.824  Negative charged surface: 209.493  Volume: 371
  Hydrophobic surface: 517.704  Hydrophilic surface: 129.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.