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NCID-ZINC05208890

 MMsINC code: MMs02449355
Type: Neutral
Formula: C40H47N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCCCCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c
1cccc2
InChI:   InChI=1/C40H46N4/c1(3-5-7-9-19-29-41-39-31-21-11-15-25-35(31)43-36-26-16-12-22-32(36)39)2-4-6-8-10-20-30-42-40-33-23-13-17-27-37(33)44-38-28-18-14-24-34(38)40/h11-18,21-28H,1-10,19-20,29-30H2,(H,41,43)(H,42,44)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.844 g/mol  logS: -12.547  SlogP: 10.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693409  Sterimol/B1: 2.45183  Sterimol/B2: 3.02627  Sterimol/B3: 3.37771
  Sterimol/B4: 9.78879  Sterimol/L: 31.7485 
 
 Surface and Volume Properties
  Accessible surface: 1087.74  Positive charged surface: 751.341  Negative charged surface: 316.673  Volume: 625.125
  Hydrophobic surface: 992.507  Hydrophilic surface: 95.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02449356
NCID-ZINC05208890