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CHEMDIV-ZINC06803455

 MMsINC code: MMs01030609
Type: Neutral
Formula: C23H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC1)Cc1cc(ccc1)C
InChI:   InChI=1/C23H26N2O2/c1-16-7-6-8-17(13-16)15-25-21-12-5-4-11-19(21)20(22(25)23(26)27)14-24-18-9-2-3-10-18/h4-8,11-13,18,24H,2-3,9-10,14-15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.62935  SlogP: 5.26122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623914  Sterimol/B1: 2.51801  Sterimol/B2: 4.82047  Sterimol/B3: 5.48393
  Sterimol/B4: 6.01361  Sterimol/L: 17.6753 
 
 Surface and Volume Properties
  Accessible surface: 634.008  Positive charged surface: 413.451  Negative charged surface: 216.345  Volume: 371
  Hydrophobic surface: 541.232  Hydrophilic surface: 92.776
 
 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.