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NCID-ZINC01862858

 MMsINC code: MMs02374302
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NCCC(C)C)c1ccc(cc1)CNC(=O)\C=C\c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H28N2O2/c1-19(2)15-16-27-26(30)23-12-8-21(9-13-23)18-28-25(29)14-10-20-7-11-22-5-3-4-6-24(22)17-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,27,30)(H,28,29)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -7.38816  SlogP: 5.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236626  Sterimol/B1: 2.22267  Sterimol/B2: 3.46589  Sterimol/B3: 5.6789
  Sterimol/B4: 7.08738  Sterimol/L: 25.2062 
 
 Surface and Volume Properties
  Accessible surface: 776.198  Positive charged surface: 455.086  Negative charged surface: 308.064  Volume: 416.25
  Hydrophobic surface: 634.402  Hydrophilic surface: 141.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.