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ASINEX-ZINC02237647

 MMsINC code: MMs00266099
Type: Neutral
Formula: C17H19N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CN1CCc2c(C1)cccc2)C
InChI:   InChI=1/C17H19N5O2/c1-20-15-14(16(23)21(2)17(20)24)18-13(19-15)10-22-8-7-11-5-3-4-6-12(11)9-22/h3-6H,7-10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -2.44936  SlogP: 2.14257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106599  Sterimol/B1: 2.33639  Sterimol/B2: 3.15357  Sterimol/B3: 5.73478
  Sterimol/B4: 6.6509  Sterimol/L: 15.6432 
 
 Surface and Volume Properties
  Accessible surface: 565.567  Positive charged surface: 416.545  Negative charged surface: 149.022  Volume: 305.5
  Hydrophobic surface: 437.08  Hydrophilic surface: 128.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00266100
ASINEX-ZINC02237647