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CHEMDIV-ZINC06738016

 MMsINC code: MMs01006298
Type: Neutral
Formula: C24H28N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCN(CC1)CCC
InChI:   InChI=1/C24H28N4O3/c1-3-9-27-10-12-28(13-11-27)19-15-18(25-8-14-30-2)20-21-22(19)26-31-24(21)17-7-5-4-6-16(17)23(20)29/h4-7,15,25H,3,8-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -5.14262  SlogP: 3.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428528  Sterimol/B1: 2.70303  Sterimol/B2: 4.55552  Sterimol/B3: 6.13829
  Sterimol/B4: 8.32577  Sterimol/L: 19.5674 
 
 Surface and Volume Properties
  Accessible surface: 724.344  Positive charged surface: 542.234  Negative charged surface: 176.151  Volume: 409.25
  Hydrophobic surface: 607.711  Hydrophilic surface: 116.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01006299
CHEMDIV-ZINC06738016