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AURORAFEINCHEMIE-ZINC01803691

 MMsINC code: MMs00449020
Type: Neutral
Formula: C34H31N2O2+
SMILES:   o1c2c([n+](CC)c1\C=C(\C=C\1/Oc3c(N/1CC)cc(cc3)-c1ccccc1)/C)c
c(cc2)-c1ccccc1
InChI:   InChI=1/C34H31N2O2/c1-4-35-29-22-27(25-12-8-6-9-13-25)16-18-31(29)37-33(35)20-24(3)21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-14-10-7-11-15-26/h6-23H,4-5H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.634 g/mol  logS: -10.9018  SlogP: 8.5042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00709785  Sterimol/B1: 2.04823  Sterimol/B2: 2.65244  Sterimol/B3: 3.55331
  Sterimol/B4: 8.01024  Sterimol/L: 26.8367 
 
 Surface and Volume Properties
  Accessible surface: 858.285  Positive charged surface: 493.905  Negative charged surface: 343.328  Volume: 507.875
  Hydrophobic surface: 779.45  Hydrophilic surface: 78.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.