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ASINEX-ZINC04999681

 MMsINC code: MMs00428645
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C1N(N=C(C1/C(=N/CCCOC)/C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-16(22-14-9-15-26-2)19-20(17-10-5-3-6-11-17)23-24(21(19)25)18-12-7-4-8-13-18/h3-8,10-13,19H,9,14-15H2,1-2H3/b22-16+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.47013  SlogP: 3.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202892  Sterimol/B1: 2.66252  Sterimol/B2: 6.01104  Sterimol/B3: 6.1091
  Sterimol/B4: 7.67483  Sterimol/L: 15.0387 
 
 Surface and Volume Properties
  Accessible surface: 646.027  Positive charged surface: 431.09  Negative charged surface: 214.937  Volume: 354.125
  Hydrophobic surface: 592.725  Hydrophilic surface: 53.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00428646
ASINEX-ZINC04999681