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NCID-ZINC05208886

 MMsINC code: MMs02449351
Type: Neutral
Formula: C36H39N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1ccc
c2
InChI:   InChI=1/C36H38N4/c1(3-5-15-25-37-35-27-17-7-11-21-31(27)39-32-22-12-8-18-28(32)35)2-4-6-16-26-38-36-29-19-9-13-23-33(29)40-34-24-14-10-20-30(34)36/h7-14,17-24H,1-6,15-16,25-26H2,(H,37,39)(H,38,40)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.736 g/mol  logS: -10.4861  SlogP: 9.1533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00912132  Sterimol/B1: 2.44946  Sterimol/B2: 2.97519  Sterimol/B3: 3.42397
  Sterimol/B4: 9.78954  Sterimol/L: 26.7204 
 
 Surface and Volume Properties
  Accessible surface: 959.441  Positive charged surface: 639.874  Negative charged surface: 300.536  Volume: 559
  Hydrophobic surface: 864.534  Hydrophilic surface: 94.907
 
 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


MMs02449352
NCID-ZINC05208886