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PUBCHEM-ZINC00693231

 MMsINC code: MMs02729503
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1cc(ccc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H28N2O/c1-19-10-9-13-22(16-19)24(25-18-29(3)26-15-8-7-14-23(25)26)17-27(30)28-20(2)21-11-5-4-6-12-21/h4-16,18,20,24H,17H2,1-3H3,(H,28,30)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -5.8698  SlogP: 6.34082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17659  Sterimol/B1: 2.22189  Sterimol/B2: 4.42668  Sterimol/B3: 5.6571
  Sterimol/B4: 10.0598  Sterimol/L: 17.809 
 
 Surface and Volume Properties
  Accessible surface: 728.703  Positive charged surface: 453.212  Negative charged surface: 271.138  Volume: 419.625
  Hydrophobic surface: 679.879  Hydrophilic surface: 48.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.