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ASINEX-ZINC04736928

 MMsINC code: MMs00368551
Type: Neutral
Formula: C20H21N3O2
SMILES:   O=C1N(N=C(C1/C(=N/CCCO)/C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21N3O2/c1-15(21-13-8-14-24)18-19(16-9-4-2-5-10-16)22-23(20(18)25)17-11-6-3-7-12-17/h2-7,9-12,18,24H,8,13-14H2,1H3/b21-15+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.12495  SlogP: 2.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199324  Sterimol/B1: 2.79417  Sterimol/B2: 5.59524  Sterimol/B3: 6.23499
  Sterimol/B4: 6.73059  Sterimol/L: 14.1857 
 
 Surface and Volume Properties
  Accessible surface: 609.575  Positive charged surface: 383.886  Negative charged surface: 225.689  Volume: 334.125
  Hydrophobic surface: 513.164  Hydrophilic surface: 96.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00368552
ASINEX-ZINC04736928