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ASINEX-ZINC04217653

 MMsINC code: MMs00318673
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(NC1CCCCC1)c1cccnc1NCCc1ccccc1
InChI:   InChI=1/C20H25N3O/c24-20(23-17-10-5-2-6-11-17)18-12-7-14-21-19(18)22-15-13-16-8-3-1-4-9-16/h1,3-4,7-9,12,14,17H,2,5-6,10-11,13,15H2,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.6811  SlogP: 3.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541251  Sterimol/B1: 2.99619  Sterimol/B2: 3.60926  Sterimol/B3: 3.7259
  Sterimol/B4: 8.1396  Sterimol/L: 18.3058 
 
 Surface and Volume Properties
  Accessible surface: 630.241  Positive charged surface: 442.849  Negative charged surface: 187.391  Volume: 334.75
  Hydrophobic surface: 581.268  Hydrophilic surface: 48.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.