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IBS-ZINC05458966

 MMsINC code: MMs01950298
Type: Neutral
Formula: C23H21N3O
SMILES:   O(C)c1ccc(cc1)C1n2c3c(nc2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C23H21N3O/c1-27-18-13-11-17(12-14-18)22-15-20(16-7-3-2-4-8-16)25-23-24-19-9-5-6-10-21(19)26(22)23/h2-14,20,22H,15H2,1H3,(H,24,25)/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -6.03358  SlogP: 5.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185151  Sterimol/B1: 2.49907  Sterimol/B2: 4.18601  Sterimol/B3: 4.34461
  Sterimol/B4: 8.66245  Sterimol/L: 15.6285 
 
 Surface and Volume Properties
  Accessible surface: 599.822  Positive charged surface: 382.686  Negative charged surface: 217.136  Volume: 348.875
  Hydrophobic surface: 531.984  Hydrophilic surface: 67.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.