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NIH-ZINC04093018

 MMsINC code: MMs02530802
Type: Neutral
Formula: C24H28N4O5
SMILES:   O1c2cc(N(C(=O)CCC(=O)Nc3ncccc3)CC(=O)NC3CCCCC3)ccc2OC1
InChI:   InChI=1/C24H28N4O5/c29-22(27-21-8-4-5-13-25-21)11-12-24(31)28(15-23(30)26-17-6-2-1-3-7-17)18-9-10-19-20(14-18)33-16-32-19/h4-5,8-10,13-14,17H,1-3,6-7,11-12,15-16H2,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.511 g/mol  logS: -3.89318  SlogP: 3.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720007  Sterimol/B1: 2.7187  Sterimol/B2: 3.39621  Sterimol/B3: 5.05226
  Sterimol/B4: 10.0358  Sterimol/L: 21.0421 
 
 Surface and Volume Properties
  Accessible surface: 774.96  Positive charged surface: 562.637  Negative charged surface: 212.323  Volume: 426
  Hydrophobic surface: 599.807  Hydrophilic surface: 175.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.