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NCID-ZINC05437432

 MMsINC code: MMs02462014
Type: Tautomer
Formula: C33H32N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C33H32N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4-11,14-21H,1-3,12-13,22-23H2,(H,34,36)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.647 g/mol  logS: -8.96488  SlogP: 8.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271593  Sterimol/B1: 2.47688  Sterimol/B2: 3.15637  Sterimol/B3: 3.65095
  Sterimol/B4: 9.70251  Sterimol/L: 21.9237 
 
 Surface and Volume Properties
  Accessible surface: 853.11  Positive charged surface: 528.918  Negative charged surface: 309.718  Volume: 498.125
  Hydrophobic surface: 766.622  Hydrophilic surface: 86.488
 
 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:


MMs02462013
NCID-ZINC05437432