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NCID-ZINC01568218

 MMsINC code: MMs02229147
Type: Neutral
Formula: C28H38N6
SMILES:   n1c2c(ccc3c2ccc2c3nc(cc2NCCCN(C)C)C)c(NCCCN(C)C)cc1C
InChI:   InChI=1/C28H38N6/c1-19-17-25(29-13-7-15-33(3)4)23-11-10-22-21(27(23)31-19)9-12-24-26(18-20(2)32-28(22)24)30-14-8-16-34(5)6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.654 g/mol  logS: -4.85886  SlogP: 5.28024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100757  Sterimol/B1: 1.969  Sterimol/B2: 2.69374  Sterimol/B3: 3.57569
  Sterimol/B4: 11.1219  Sterimol/L: 26.5616 
 
 Surface and Volume Properties
  Accessible surface: 856.848  Positive charged surface: 677.449  Negative charged surface: 157.595  Volume: 484.875
  Hydrophobic surface: 806.222  Hydrophilic surface: 50.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02229148
NCID-ZINC01568218


MMs02229149
NCID-ZINC01568218