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ASINEX-ZINC00409026

 MMsINC code: MMs00128354
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(NC1CCCCC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C20H24N4O2/c25-19(21-15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(26)22-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2,(H2,21,23,25)(H2,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.7665  SlogP: 4.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245647  Sterimol/B1: 2.43191  Sterimol/B2: 2.93567  Sterimol/B3: 3.58055
  Sterimol/B4: 8.39391  Sterimol/L: 20.065 
 
 Surface and Volume Properties
  Accessible surface: 653.061  Positive charged surface: 436.733  Negative charged surface: 216.327  Volume: 348.125
  Hydrophobic surface: 535.414  Hydrophilic surface: 117.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.