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ASINEX-ZINC01329859

 MMsINC code: MMs00236886
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C18H20N4O3/c23-17(21-10-13-4-5-15-16(9-13)25-12-24-15)14-3-1-8-22(11-14)18-19-6-2-7-20-18/h2,4-7,9,14H,1,3,8,10-12H2,(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -3.02132  SlogP: 2.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647614  Sterimol/B1: 2.50485  Sterimol/B2: 3.66211  Sterimol/B3: 3.73148
  Sterimol/B4: 9.03717  Sterimol/L: 16.6982 
 
 Surface and Volume Properties
  Accessible surface: 606.016  Positive charged surface: 455.358  Negative charged surface: 150.658  Volume: 318.375
  Hydrophobic surface: 477.752  Hydrophilic surface: 128.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.