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IFLAB-ZINC04138219

 MMsINC code: MMs02020892
Type: Neutral
Formula: C24H22N2O
SMILES:   O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H22N2O/c27-24(20-10-5-7-17-6-1-2-8-18(17)20)25-15-16-12-13-23-21(14-16)19-9-3-4-11-22(19)26-23/h1-2,5-8,10,12-14,26H,3-4,9,11,15H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -6.5555  SlogP: 5.39624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777245  Sterimol/B1: 3.22519  Sterimol/B2: 3.89129  Sterimol/B3: 5.54534
  Sterimol/B4: 5.65972  Sterimol/L: 19.2029 
 
 Surface and Volume Properties
  Accessible surface: 644.376  Positive charged surface: 401.573  Negative charged surface: 225.991  Volume: 354.75
  Hydrophobic surface: 578.895  Hydrophilic surface: 65.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.