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NIH-ZINC06577019

 MMsINC code: MMs02541278
Type: Tautomer
Formula: C25H28N6O3
SMILES:   O=C1N2C(=Nc3c1cc(N/C(/O)=C\C(=O)N1CCN(CC1)c1ncccc1)cc3)CCCCC
2
InChI:   InChI=1/C25H28N6O3/c32-23(17-24(33)30-14-12-29(13-15-30)21-6-3-4-10-26-21)27-18-8-9-20-19(16-18)25(34)31-11-5-1-2-7-22(31)28-20/h3-4,6,8-10,16-17,27,32H,1-2,5,7,11-15H2/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.538 g/mol  logS: -3.74414  SlogP: 3.3015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242856  Sterimol/B1: 3.15497  Sterimol/B2: 3.95405  Sterimol/B3: 4.48779
  Sterimol/B4: 5.12904  Sterimol/L: 23.7705 
 
 Surface and Volume Properties
  Accessible surface: 746.099  Positive charged surface: 538.358  Negative charged surface: 207.741  Volume: 433.75
  Hydrophobic surface: 607.084  Hydrophilic surface: 139.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02541277
NIH-ZINC06577019