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PUBCHEM-ZINC05789723

 MMsINC code: MMs03386062
Type: Neutral
Formula: C28H33N2O2+
SMILES:   O(C)c1cc(ccc1OC)C[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C28H32N2O2/c1-19(2)16-21-10-13-23(14-11-21)20(3)28-29-24-8-6-7-9-25(24)30(28)18-22-12-15-26(31-4)27(17-22)32-5/h6-15,17,19-20H,16,18H2,1-5H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -7.39896  SlogP: 6.13757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198024  Sterimol/B1: 3.08989  Sterimol/B2: 6.83283  Sterimol/B3: 6.88427
  Sterimol/B4: 7.42735  Sterimol/L: 17.2001 
 
 Surface and Volume Properties
  Accessible surface: 741.67  Positive charged surface: 524.874  Negative charged surface: 216.796  Volume: 448.5
  Hydrophobic surface: 635.192  Hydrophilic surface: 106.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.