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PUBCHEM-ZINC00986719

MMsINC code: MMs02750043

Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CCC(C)C)c1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H27N3O2/c1-17(2)13-14-31-21-8-6-7-20(15-21)26(30)29-24-16-19(12-11-18(24)3)25-27-22-9-4-5-10-23(22)28-25/h4-12,15-17H,13-14H2,1-3H3,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -8.2305  SlogP: 6.21552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151376  Sterimol/B1: 2.11963  Sterimol/B2: 3.12173  Sterimol/B3: 3.46166
  Sterimol/B4: 12.1683  Sterimol/L: 21.3221 
 
 Surface and Volume Properties
  Accessible surface: 755.18  Positive charged surface: 461.624  Negative charged surface: 293.556  Volume: 414.625
  Hydrophobic surface: 645.432  Hydrophilic surface: 109.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.