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CHEMBLOCK-ZINC02858797

 MMsINC code: MMs00533901
Type: Neutral
Formula: C18H24N4O3
SMILES:   O(CCCC)c1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C18H24N4O3/c1-2-3-13-25-16-7-5-15(6-8-16)21-18(24)17(23)20-9-4-11-22-12-10-19-14-22/h5-8,10,12,14H,2-4,9,11,13H2,1H3,(H,20,23)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -3.34846  SlogP: 2.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173652  Sterimol/B1: 3.07139  Sterimol/B2: 3.36465  Sterimol/B3: 3.82616
  Sterimol/B4: 5.10291  Sterimol/L: 24.0272 
 
 Surface and Volume Properties
  Accessible surface: 682.034  Positive charged surface: 493.937  Negative charged surface: 188.097  Volume: 341.875
  Hydrophobic surface: 515.209  Hydrophilic surface: 166.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.