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PUBCHEM-ZINC05308862

 MMsINC code: MMs03236487
Type: Neutral
Formula: C26H29N3O2
SMILES:   O(C(n1nnc2c1cccc2)(C(O)c1ccc(cc1)C)CCCCC)c1ccccc1
InChI:   InChI=1/C26H29N3O2/c1-3-4-10-19-26(31-22-11-6-5-7-12-22,25(30)21-17-15-20(2)16-18-21)29-24-14-9-8-13-23(24)27-28-29/h5-9,11-18,25,30H,3-4,10,19H2,1-2H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -7.06527  SlogP: 6.19242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172442  Sterimol/B1: 4.39076  Sterimol/B2: 4.82314  Sterimol/B3: 4.93816
  Sterimol/B4: 8.64868  Sterimol/L: 16.6268 
 
 Surface and Volume Properties
  Accessible surface: 673.034  Positive charged surface: 407.817  Negative charged surface: 265.217  Volume: 420.375
  Hydrophobic surface: 581.117  Hydrophilic surface: 91.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.