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ASINEX-ZINC02331549

 MMsINC code: MMs00269231
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCC1)CCC
InChI:   InChI=1/C17H24N4O/c1-3-6-17(22)18-13-7-8-15-14(11-13)19-16(20(15)2)12-21-9-4-5-10-21/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.88068  SlogP: 3.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333043  Sterimol/B1: 3.2793  Sterimol/B2: 3.3628  Sterimol/B3: 3.52338
  Sterimol/B4: 7.25962  Sterimol/L: 17.3835 
 
 Surface and Volume Properties
  Accessible surface: 595.368  Positive charged surface: 459.535  Negative charged surface: 135.833  Volume: 309.125
  Hydrophobic surface: 501.409  Hydrophilic surface: 93.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00269232
ASINEX-ZINC02331549