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CHEMDIV-ZINC06795447

MMsINC code: MMs01025096

Type: Neutral
Formula: C26H26N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1cc(ccc1)C)Cc1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-18-7-6-10-21(13-18)15-27-16-23-22-12-11-19(2)14-24(22)28(25(23)26(29)30)17-20-8-4-3-5-9-20/h3-14,27H,15-17H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.91525  SlogP: 6.09364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612014  Sterimol/B1: 3.32944  Sterimol/B2: 4.25708  Sterimol/B3: 5.47019
  Sterimol/B4: 6.99601  Sterimol/L: 18.3407 
 
 Surface and Volume Properties
  Accessible surface: 700.774  Positive charged surface: 422.997  Negative charged surface: 272.902  Volume: 407.125
  Hydrophobic surface: 604.435  Hydrophilic surface: 96.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.