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CHEMDIV-ZINC04930665

 MMsINC code: MMs00969949
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN(Cc1ccccc1)C)cccc2
InChI:   InChI=1/C24H26N4O2/c1-27(16-17-9-4-3-5-10-17)14-8-13-25-24(30)21-15-19-22(28(21)2)18-11-6-7-12-20(18)26-23(19)29/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.60839  SlogP: 4.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287985  Sterimol/B1: 3.43724  Sterimol/B2: 4.51058  Sterimol/B3: 5.07909
  Sterimol/B4: 5.95437  Sterimol/L: 20.7585 
 
 Surface and Volume Properties
  Accessible surface: 704.802  Positive charged surface: 453.789  Negative charged surface: 251.014  Volume: 397.125
  Hydrophobic surface: 571.599  Hydrophilic surface: 133.203
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00969950
CHEMDIV-ZINC04930665