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PUBCHEM-ZINC02929582

 MMsINC code: MMs02961341
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(C)c1cc(n(CCC(=O)NC2CCCc3c2cccc3)c1C)-c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-18-23(19(2)29)17-25(21-10-4-3-5-11-21)28(18)16-15-26(30)27-24-14-8-12-20-9-6-7-13-22(20)24/h3-7,9-11,13,17,24H,8,12,14-16H2,1-2H3,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.4662  SlogP: 5.61189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357228  Sterimol/B1: 2.03104  Sterimol/B2: 2.56056  Sterimol/B3: 4.29834
  Sterimol/B4: 9.89278  Sterimol/L: 18.1888 
 
 Surface and Volume Properties
  Accessible surface: 667.076  Positive charged surface: 392.597  Negative charged surface: 274.479  Volume: 406.5
  Hydrophobic surface: 588.891  Hydrophilic surface: 78.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.