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CHEMDIV-ZINC06803344

 MMsINC code: MMs01030493
Type: Neutral
Formula: C25H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCC=1CCCCC=1)Cc1ccccc1
InChI:   InChI=1/C25H28N2O2/c28-25(29)24-22(17-26-16-15-19-9-3-1-4-10-19)21-13-7-8-14-23(21)27(24)18-20-11-5-2-6-12-20/h2,5-9,11-14,26H,1,3-4,10,15-18H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.16686  SlogP: 5.9007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402173  Sterimol/B1: 2.23356  Sterimol/B2: 3.31318  Sterimol/B3: 5.08025
  Sterimol/B4: 8.34299  Sterimol/L: 19.5255 
 
 Surface and Volume Properties
  Accessible surface: 686.355  Positive charged surface: 447.255  Negative charged surface: 234.587  Volume: 399
  Hydrophobic surface: 578.073  Hydrophilic surface: 108.282
 
 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.