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PUBCHEM-ZINC03688878

 MMsINC code: MMs03042800
Type: Neutral
Formula: C28H27N3O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3c4c(nccc4)ccc3)c2CCCCN)cc1
InChI:   InChI=1/C28H27N3O/c29-16-5-4-10-24-25-18-21(32-19-20-8-2-1-3-9-20)14-15-27(25)31-28(24)23-11-6-13-26-22(23)12-7-17-30-26/h1-3,6-9,11-15,17-18,31H,4-5,10,16,19,29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.60671  SlogP: 6.50987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103352  Sterimol/B1: 4.38376  Sterimol/B2: 5.24876  Sterimol/B3: 5.97677
  Sterimol/B4: 6.86579  Sterimol/L: 19.6618 
 
 Surface and Volume Properties
  Accessible surface: 763.718  Positive charged surface: 496.094  Negative charged surface: 259.531  Volume: 429.875
  Hydrophobic surface: 646.174  Hydrophilic surface: 117.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042801
PUBCHEM-ZINC03688878