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PUBCHEM-ZINC01418683

 MMsINC code: MMs02804230
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(Nc1c(cccc1C)C)C1(N(C(=O)c2nc3c(cc2)cccc3)C)CCCCC1
InChI:   InChI=1/C26H29N3O2/c1-18-10-9-11-19(2)23(18)28-25(31)26(16-7-4-8-17-26)29(3)24(30)22-15-14-20-12-5-6-13-21(20)27-22/h5-6,9-15H,4,7-8,16-17H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.95499  SlogP: 5.26524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228598  Sterimol/B1: 2.37876  Sterimol/B2: 4.05677  Sterimol/B3: 7.16644
  Sterimol/B4: 7.24109  Sterimol/L: 16.6887 
 
 Surface and Volume Properties
  Accessible surface: 657.855  Positive charged surface: 401.243  Negative charged surface: 251.257  Volume: 412.25
  Hydrophobic surface: 625.671  Hydrophilic surface: 32.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.