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ASINEX-ZINC04535517

 MMsINC code: MMs00349184
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(N(CCCC)C)C1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C17H27N3O/c1-3-4-10-19(2)17(21)16-7-11-20(12-8-16)14-15-6-5-9-18-13-15/h5-6,9,13,16H,3-4,7-8,10-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -1.41783  SlogP: 2.8185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572354  Sterimol/B1: 3.3036  Sterimol/B2: 3.89172  Sterimol/B3: 4.25457
  Sterimol/B4: 4.48644  Sterimol/L: 18.2392 
 
 Surface and Volume Properties
  Accessible surface: 573.609  Positive charged surface: 459.573  Negative charged surface: 114.036  Volume: 310.125
  Hydrophobic surface: 504.013  Hydrophilic surface: 69.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00349185
ASINEX-ZINC04535517