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NCID-ZINC05409506

 MMsINC code: MMs02459636
Type: Neutral
Formula: C34H35N4+
SMILES:   [nH+]1c2c(cccc2CC)c(NCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1ccc
c2
InChI:   InChI=1/C34H34N4/c1-3-23-13-11-17-27-31(23)37-29-19-7-5-15-25(29)33(27)35-21-9-10-22-36-34-26-16-6-8-20-30(26)38-32-24(4-2)14-12-18-28(32)34/h5-8,11-20H,3-4,9-10,21-22H2,1-2H3,(H,35,37)(H,36,38)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.682 g/mol  logS: -9.37311  SlogP: 7.93744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184798  Sterimol/B1: 1.97048  Sterimol/B2: 4.8457  Sterimol/B3: 5.01384
  Sterimol/B4: 8.56218  Sterimol/L: 23.6256 
 
 Surface and Volume Properties
  Accessible surface: 865.703  Positive charged surface: 565.712  Negative charged surface: 283.37  Volume: 523.875
  Hydrophobic surface: 756.037  Hydrophilic surface: 109.666
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02459637
NCID-ZINC05409506