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CHEMBRIDGE-ZINC02073579

 MMsINC code: MMs00701459
Type: Neutral
Formula: C26H27N3O
SMILES:   Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H27N3O/c1-17-13-15-27-22(16-17)29-23(19-7-10-20(11-8-19)26(2,3)4)21-12-9-18-6-5-14-28-24(18)25(21)30/h5-16,23,30H,1-4H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -6.49035  SlogP: 6.23832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143051  Sterimol/B1: 2.33498  Sterimol/B2: 3.99218  Sterimol/B3: 6.03454
  Sterimol/B4: 9.9883  Sterimol/L: 15.7529 
 
 Surface and Volume Properties
  Accessible surface: 689.439  Positive charged surface: 451.158  Negative charged surface: 233.279  Volume: 408.125
  Hydrophobic surface: 562.109  Hydrophilic surface: 127.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.