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PUBCHEM-ZINC00693292

 MMsINC code: MMs02729526
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NC(CCc1ccccc1)C)CC(c1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H30N2O/c1-21(17-18-22-11-5-3-6-12-22)29-28(31)19-25(23-13-7-4-8-14-23)26-20-30(2)27-16-10-9-15-24(26)27/h3-16,20-21,25H,17-19H2,1-2H3,(H,29,31)/t21-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -5.65912  SlogP: 6.19697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110612  Sterimol/B1: 3.94948  Sterimol/B2: 4.60735  Sterimol/B3: 5.31565
  Sterimol/B4: 8.82451  Sterimol/L: 18.0903 
 
 Surface and Volume Properties
  Accessible surface: 757.814  Positive charged surface: 475.144  Negative charged surface: 277.977  Volume: 433.875
  Hydrophobic surface: 704.699  Hydrophilic surface: 53.115
 
 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.