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PUBCHEM-ZINC01418773

 MMsINC code: MMs02804255
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(N(C(C(=O)Nc1c(cccc1C)C)c1ccccc1)CC(C)C)c1ncccc1
InChI:   InChI=1/C26H29N3O2/c1-18(2)17-29(26(31)22-15-8-9-16-27-22)24(21-13-6-5-7-14-21)25(30)28-23-19(3)11-10-12-20(23)4/h5-16,18,24H,17H2,1-4H3,(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.13582  SlogP: 5.27214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148994  Sterimol/B1: 2.17968  Sterimol/B2: 2.70514  Sterimol/B3: 6.16993
  Sterimol/B4: 9.18312  Sterimol/L: 16.4539 
 
 Surface and Volume Properties
  Accessible surface: 654.189  Positive charged surface: 411.179  Negative charged surface: 243.011  Volume: 414.875
  Hydrophobic surface: 591.294  Hydrophilic surface: 62.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.