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ASINEX-ZINC03465319

 MMsINC code: MMs00288823
Type: Neutral
Formula: C18H24N4O2
SMILES:   O=C(NCc1ccc(cc1)C(C)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C18H24N4O2/c1-14(2)16-6-4-15(5-7-16)12-21-18(24)17(23)20-8-3-10-22-11-9-19-13-22/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3,(H,20,23)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.70228  SlogP: 2.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290543  Sterimol/B1: 3.24368  Sterimol/B2: 3.96548  Sterimol/B3: 4.12054
  Sterimol/B4: 4.16674  Sterimol/L: 22.4327 
 
 Surface and Volume Properties
  Accessible surface: 657.85  Positive charged surface: 467.7  Negative charged surface: 190.15  Volume: 334.875
  Hydrophobic surface: 470.281  Hydrophilic surface: 187.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.