MMsINC Database Search


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MMsINC code: MMs00113863

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

o1c(cnc1-c1ccccc1)-c1ccc(N\C(=C\C(=O)C)\C)cc1

InChI:

InChI=1/C20H18N2O2/c1-14(12-15(2)23)22-18-10-8-16(9-11-18)19-13-21-20(24-19)17-6-4-3-5-7-17/h3-13,22H,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.821 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.99415	SlogP: 4.9133	Reactive groups: 1

Topological Properties
Globularity: 0.0391701	Sterimol/B1: 2.43379	Sterimol/B2: 2.50472	Sterimol/B3: 5.68131
Sterimol/B4: 5.77856	Sterimol/L: 19.7097

Surface and Volume Properties
Accessible surface: 595.341	Positive charged surface: 358.131	Negative charged surface: 237.21	Volume: 317
Hydrophobic surface: 529.824	Hydrophilic surface: 65.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00113864
ASINEX-ZINC00301101