MMsINC Database Search


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MMsINC code: MMs02473510

Type: Tautomer
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C1N(C(=O)C=C(C)C1/C(=N\Cc1ccccc1)/C)c1ccccc1

InChI:

InChI=1/C21H20N2O2/c1-15-13-19(24)23(18-11-7-4-8-12-18)21(25)20(15)16(2)22-14-17-9-5-3-6-10-17/h3-13,20H,14H2,1-2H3/b22-16-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.204 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.81121	SlogP: 4.0498	Reactive groups: 0

Topological Properties
Globularity: 0.119542	Sterimol/B1: 2.49202	Sterimol/B2: 3.26385	Sterimol/B3: 5.17958
Sterimol/B4: 7.06693	Sterimol/L: 16.8676

Surface and Volume Properties
Accessible surface: 576.492	Positive charged surface: 318.846	Negative charged surface: 257.645	Volume: 333.375
Hydrophobic surface: 507.954	Hydrophilic surface: 68.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02473509
NCID-ZINC05545008