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MDPI-ZINC03846609

 MMsINC code: MMs02180103
Type: Neutral
Formula: C26H26N4O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)CC(Nc1cccnc1)c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C26H26N4O3/c1-29(2)19-12-10-17(11-13-19)21(28-18-7-6-14-27-16-18)15-23(31)24-25(32)20-8-4-5-9-22(20)30(3)26(24)33/h4-14,16,21,28,32H,15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -4.03411  SlogP: 4.3012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574191  Sterimol/B1: 1.98904  Sterimol/B2: 3.24123  Sterimol/B3: 4.27775
  Sterimol/B4: 10.9184  Sterimol/L: 19.041 
 
 Surface and Volume Properties
  Accessible surface: 719.961  Positive charged surface: 524.943  Negative charged surface: 195.018  Volume: 426.5
  Hydrophobic surface: 629.324  Hydrophilic surface: 90.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.