MMsINC Database Search


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MMsINC code: MMs00600195

Type: Tautomer
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccc(N\C=C/C(=O)c2ccc(cc2)C)cc1)CC

InChI:

InChI=1/C19H19NO3/c1-3-23-19(22)16-8-10-17(11-9-16)20-13-12-18(21)15-6-4-14(2)5-7-15/h4-13,20H,3H2,1-2H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8419 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.73602	SlogP: 3.98022	Reactive groups: 1

Topological Properties
Globularity: 0.00481974	Sterimol/B1: 2.35861	Sterimol/B2: 2.40964	Sterimol/B3: 2.71741
Sterimol/B4: 5.7036	Sterimol/L: 21.5189

Surface and Volume Properties
Accessible surface: 605.487	Positive charged surface: 350.303	Negative charged surface: 255.184	Volume: 309.5
Hydrophobic surface: 509.771	Hydrophilic surface: 95.716

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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Parent related molecule:

MMs00600194
CHEMBRIDGE-ZINC00276604