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PUBCHEM-ZINC05416277

 MMsINC code: MMs03262053
Type: Neutral
Formula: C23H21N3O
SMILES:   OC(C1(n2nnc3c2cccc3)CC1c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O/c1-16-11-13-18(14-12-16)22(27)23(15-19(23)17-7-3-2-4-8-17)26-21-10-6-5-9-20(21)24-25-26/h2-14,19,22,27H,15H2,1H3/t19-,22+,23+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.14449  SlogP: 4.76312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139691  Sterimol/B1: 2.12639  Sterimol/B2: 3.53685  Sterimol/B3: 4.38735
  Sterimol/B4: 9.3024  Sterimol/L: 14.861 
 
 Surface and Volume Properties
  Accessible surface: 578.112  Positive charged surface: 315.071  Negative charged surface: 263.041  Volume: 352.375
  Hydrophobic surface: 506.698  Hydrophilic surface: 71.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.