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MMsINC code: MMs01554217

Type: Tautomer
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)C(C(=N)C)C#N

InChI:

InChI=1/C20H18N2O3/c1-14(22)18(12-21)19(23)13-25-20(24)17-10-6-5-9-16(17)11-15-7-3-2-4-8-15/h2-10,18,22H,11,13H2,1H3/b22-14-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3114 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.88766	SlogP: 3.18272	Reactive groups: 1

Topological Properties
Globularity: 0.0579675	Sterimol/B1: 2.24917	Sterimol/B2: 4.79275	Sterimol/B3: 5.24175
Sterimol/B4: 5.84477	Sterimol/L: 18.5192

Surface and Volume Properties
Accessible surface: 616.275	Positive charged surface: 340.088	Negative charged surface: 276.187	Volume: 326.625
Hydrophobic surface: 453.682	Hydrophilic surface: 162.593

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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Parent related molecule:

MMs01554215
ENAMINE-ZINC04828889