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PUBCHEM-ZINC00327414

 MMsINC code: MMs02655509
Type: Neutral
Formula: C22H26N2O
SMILES:   O=C(NC(CC)C)CC(c1cc(ccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O/c1-4-16(3)24-22(25)13-19(17-9-7-8-15(2)12-17)20-14-23-21-11-6-5-10-18(20)21/h5-12,14,16,19,23H,4,13H2,1-3H3,(H,24,25)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.73687  SlogP: 4.91302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174491  Sterimol/B1: 2.30137  Sterimol/B2: 3.69278  Sterimol/B3: 4.89865
  Sterimol/B4: 10.1281  Sterimol/L: 15.5591 
 
 Surface and Volume Properties
  Accessible surface: 634.728  Positive charged surface: 404.548  Negative charged surface: 225.506  Volume: 356.5
  Hydrophobic surface: 527.233  Hydrophilic surface: 107.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.