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NCID-ZINC05409506

 MMsINC code: MMs02459637
Type: Tautomer
Formula: C34H34N4
SMILES:   n1c2c(cccc2CC)c(NCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1cccc2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.674 g/mol  logS: -9.3975  SlogP: 8.51834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199894  Sterimol/B1: 3.11458  Sterimol/B2: 3.33564  Sterimol/B3: 3.98781
  Sterimol/B4: 8.12404  Sterimol/L: 23.6865 
 
 Surface and Volume Properties
  Accessible surface: 856.937  Positive charged surface: 537.706  Negative charged surface: 301.788  Volume: 514.75
  Hydrophobic surface: 750.108  Hydrophilic surface: 106.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02459636
NCID-ZINC05409506