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PUBCHEM-ZINC03685971

 MMsINC code: MMs03041348
Type: Neutral
Formula: C28H32N2O
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN)c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-2-3-11-21-17-18-26-25(20-21)23(14-9-10-19-29)28(30-26)24-15-7-8-16-27(24)31-22-12-5-4-6-13-22/h4-8,12-13,15-18,20,30H,2-3,9-11,14,19,29H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -8.00218  SlogP: 7.25114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167518  Sterimol/B1: 4.89291  Sterimol/B2: 5.60494  Sterimol/B3: 6.31434
  Sterimol/B4: 7.75784  Sterimol/L: 18.9458 
 
 Surface and Volume Properties
  Accessible surface: 767.795  Positive charged surface: 521.163  Negative charged surface: 243.148  Volume: 441.75
  Hydrophobic surface: 655.404  Hydrophilic surface: 112.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules


MMs03041349
PUBCHEM-ZINC03685971