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ASINEX-ZINC00264242

 MMsINC code: MMs00102558
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(NCc1ccccc1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H19N3O/c19-16(18(22)21-11-13-6-2-1-3-7-13)10-14-12-20-17-9-5-4-8-15(14)17/h1-9,12,16,20H,10-11,19H2,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.34164  SlogP: 2.62047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474839  Sterimol/B1: 3.34283  Sterimol/B2: 3.54361  Sterimol/B3: 3.62932
  Sterimol/B4: 5.72415  Sterimol/L: 17.6319 
 
 Surface and Volume Properties
  Accessible surface: 564.575  Positive charged surface: 334.331  Negative charged surface: 226.982  Volume: 296.125
  Hydrophobic surface: 434.13  Hydrophilic surface: 130.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00102559
ASINEX-ZINC00264242