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PUBCHEM-ZINC06248051

 MMsINC code: MMs03637705
Type: Neutral
Formula: C28H27N3O
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCCN
InChI:   InChI=1/C28H27N3O/c1-32-26-15-14-24-22(11-7-17-30-24)27(26)28-21(10-5-6-16-29)23-18-20(12-13-25(23)31-28)19-8-3-2-4-9-19/h2-4,7-9,11-15,17-18,31H,5-6,10,16,29H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -7.26519  SlogP: 6.34007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165378  Sterimol/B1: 2.2203  Sterimol/B2: 6.36943  Sterimol/B3: 6.79249
  Sterimol/B4: 8.01653  Sterimol/L: 17.793 
 
 Surface and Volume Properties
  Accessible surface: 725.84  Positive charged surface: 481.04  Negative charged surface: 229.201  Volume: 432.25
  Hydrophobic surface: 613.831  Hydrophilic surface: 112.009
 
 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


MMs03637706
PUBCHEM-ZINC06248051