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ACROSORGANICS-ZINC04272039

 MMsINC code: MMs00017773
Type: Neutral
Formula: C38H37N3+2
SMILES:   [n+]1(c2c(cccc2)c(cc1)/C(/C=C/c1c2c([n+](cc1)CC)cccc2)=C\C=C
/1\C=CN(c2c\1cccc2)CC)CC
InChI:   InChI=1/C38H37N3/c1-4-39-26-23-30(33-13-7-10-16-36(33)39)21-19-29(32-25-28-41(6-3)38-18-12-9-15-35(32)38)20-22-31-24-27-40(5-2)37-17-11-8-14-34(31)37/h7-28H,4-6H2,1-3H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.735 g/mol  logS: -10.2449  SlogP: 8.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884028  Sterimol/B1: 2.28152  Sterimol/B2: 2.92585  Sterimol/B3: 6.80981
  Sterimol/B4: 14.0353  Sterimol/L: 19.9358 
 
 Surface and Volume Properties
  Accessible surface: 892.33  Positive charged surface: 566.736  Negative charged surface: 317.758  Volume: 564.375
  Hydrophobic surface: 768.611  Hydrophilic surface: 123.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.