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ASINEX-ZINC04169568

 MMsINC code: MMs00314417
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(Nc1cccc(C)c1C)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C20H23N5O/c1-4-15-8-10-16(11-9-15)12-17(19-22-24-25-23-19)20(26)21-18-7-5-6-13(2)14(18)3/h5-11,17H,4,12H2,1-3H3,(H,21,26)(H,22,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.5262  SlogP: 3.34388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673903  Sterimol/B1: 2.99342  Sterimol/B2: 4.027  Sterimol/B3: 4.52609
  Sterimol/B4: 5.75194  Sterimol/L: 19.5167 
 
 Surface and Volume Properties
  Accessible surface: 618.91  Positive charged surface: 350.79  Negative charged surface: 237.841  Volume: 344.75
  Hydrophobic surface: 507.541  Hydrophilic surface: 111.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00314418
ASINEX-ZINC04169568