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NCID-ZINC05208886

 MMsINC code: MMs02449352
Type: Tautomer
Formula: C36H38N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.728 g/mol  logS: -10.5105  SlogP: 9.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127586  Sterimol/B1: 2.48351  Sterimol/B2: 3.19675  Sterimol/B3: 3.2191
  Sterimol/B4: 9.7192  Sterimol/L: 26.1065 
 
 Surface and Volume Properties
  Accessible surface: 941.366  Positive charged surface: 607.897  Negative charged surface: 316.995  Volume: 552.5
  Hydrophobic surface: 856.221  Hydrophilic surface: 85.145
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02449351
NCID-ZINC05208886