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NCID-ZINC05432479

 MMsINC code: MMs02461393
Type: Tautomer
Formula: C33H33N5
SMILES:   n1c2c(cccc2)c(NCCCN(CCCNc2c3c(nc4c2cccc4)cccc3)C)c2c1cccc2
InChI:   InChI=1/C33H33N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2-9,12-19H,10-11,20-23H2,1H3,(H,34,36)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.662 g/mol  logS: -7.94401  SlogP: 7.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260304  Sterimol/B1: 2.1176  Sterimol/B2: 3.98212  Sterimol/B3: 4.73003
  Sterimol/B4: 8.24147  Sterimol/L: 22.1567 
 
 Surface and Volume Properties
  Accessible surface: 857.346  Positive charged surface: 542.061  Negative charged surface: 299.019  Volume: 512.625
  Hydrophobic surface: 770.859  Hydrophilic surface: 86.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02461392
NCID-ZINC05432479