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ASINEX-ZINC04861836

 MMsINC code: MMs00388514
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C(C)c1cc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cc(cc3)C)ccc1
InChI:   InChI=1/C22H24N4O2/c1-14-8-9-19-20(11-14)25-21(24-19)17-6-4-10-26(13-17)22(28)23-18-7-3-5-16(12-18)15(2)27/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3,(H,23,28)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.61622  SlogP: 4.48542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364229  Sterimol/B1: 2.92327  Sterimol/B2: 3.08075  Sterimol/B3: 4.8666
  Sterimol/B4: 7.03169  Sterimol/L: 21.8858 
 
 Surface and Volume Properties
  Accessible surface: 667.371  Positive charged surface: 419.322  Negative charged surface: 248.048  Volume: 366.625
  Hydrophobic surface: 553.702  Hydrophilic surface: 113.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.