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PUBCHEM-ZINC05975533

 MMsINC code: MMs03471034
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NC(\C(=C\C1CCCCC1)\C)c1ccc(cc1)-c1ccccc1)c1cccnc1
InChI:   InChI=1/C28H30N2O/c1-21(19-22-9-4-2-5-10-22)27(30-28(31)26-13-8-18-29-20-26)25-16-14-24(15-17-25)23-11-6-3-7-12-23/h3,6-8,11-20,22,27H,2,4-5,9-10H2,1H3,(H,30,31)/b21-19-/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -7.78479  SlogP: 6.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166287  Sterimol/B1: 2.2634  Sterimol/B2: 7.2281  Sterimol/B3: 7.39988
  Sterimol/B4: 8.43077  Sterimol/L: 16.5123 
 
 Surface and Volume Properties
  Accessible surface: 722.365  Positive charged surface: 453.196  Negative charged surface: 258.032  Volume: 428.75
  Hydrophobic surface: 674.161  Hydrophilic surface: 48.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.