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PUBCHEM-ZINC05789727

 MMsINC code: MMs03386063
Type: Neutral
Formula: C27H31N2O+
SMILES:   O(C)c1ccc(cc1)C[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C27H30N2O/c1-19(2)17-21-9-13-23(14-10-21)20(3)27-28-25-7-5-6-8-26(25)29(27)18-22-11-15-24(30-4)16-12-22/h5-16,19-20H,17-18H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.558 g/mol  logS: -7.34858  SlogP: 6.12897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214535  Sterimol/B1: 3.84073  Sterimol/B2: 5.99449  Sterimol/B3: 6.83209
  Sterimol/B4: 7.00258  Sterimol/L: 15.8819 
 
 Surface and Volume Properties
  Accessible surface: 707.984  Positive charged surface: 469.963  Negative charged surface: 238.021  Volume: 424.5
  Hydrophobic surface: 609.003  Hydrophilic surface: 98.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.