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ASINEX-ZINC00135507

 MMsINC code: MMs00081031
Type: Neutral
Formula: C16H17N3O
SMILES:   O1CCN(CC1)Cc1[nH]c2c(n1)cc1c(c2)cccc1
InChI:   InChI=1/C16H17N3O/c1-2-4-13-10-15-14(9-12(13)3-1)17-16(18-15)11-19-5-7-20-8-6-19/h1-4,9-10H,5-8,11H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.67721  SlogP: 2.8147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583294  Sterimol/B1: 2.83395  Sterimol/B2: 3.69209  Sterimol/B3: 4.35134
  Sterimol/B4: 4.51295  Sterimol/L: 16.1657 
 
 Surface and Volume Properties
  Accessible surface: 510.388  Positive charged surface: 354.348  Negative charged surface: 144.969  Volume: 264.625
  Hydrophobic surface: 450.407  Hydrophilic surface: 59.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00081032
ASINEX-ZINC00135507