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PUBCHEM-ZINC05981723

 MMsINC code: MMs03476323
Type: Neutral
Formula: C27H26N3O2+
SMILES:   O(C)c1cc(ccc1)-c1n(c2[n+](c1)c(c([nH]2)-c1ccccc1)-c1ccccc1)C
COC
InChI:   InChI=1/C27H25N3O2/c1-31-17-16-29-24(22-14-9-15-23(18-22)32-2)19-30-26(21-12-7-4-8-13-21)25(28-27(29)30)20-10-5-3-6-11-20/h3-15,18-19H,16-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -7.92417  SlogP: 5.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425757  Sterimol/B1: 2.31078  Sterimol/B2: 3.13102  Sterimol/B3: 4.15615
  Sterimol/B4: 10.7646  Sterimol/L: 18.7616 
 
 Surface and Volume Properties
  Accessible surface: 738.218  Positive charged surface: 524.448  Negative charged surface: 213.77  Volume: 426.25
  Hydrophobic surface: 661.823  Hydrophilic surface: 76.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.