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CHEMDIV-ZINC06901325

 MMsINC code: MMs01059229
Type: Neutral
Formula: C26H30N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCCC1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C26H30N2O2/c1-3-19-10-12-20(13-11-19)17-28-24-15-18(2)9-14-22(24)23(25(28)26(29)30)16-27-21-7-5-4-6-8-21/h3,9-15,21,27H,1,4-8,16-17H2,2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.24126  SlogP: 6.29432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755413  Sterimol/B1: 2.34249  Sterimol/B2: 3.68232  Sterimol/B3: 4.59082
  Sterimol/B4: 10.105  Sterimol/L: 19.414 
 
 Surface and Volume Properties
  Accessible surface: 699.391  Positive charged surface: 449.943  Negative charged surface: 245.522  Volume: 415.875
  Hydrophobic surface: 567.022  Hydrophilic surface: 132.369
 
 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.