MMsINC Database Search


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MMsINC code: MMs02347021

Type: Tautomer
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C(\C=C(/O)\Nc1ccc(cc1)Cc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C19H20N2O3/c1-13(22)11-19(24)21-18-9-5-16(6-10-18)12-15-3-7-17(8-4-15)20-14(2)23/h3-11,21,24H,12H2,1-2H3,(H,20,23)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9205 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.08174	SlogP: 3.63607	Reactive groups: 1

Topological Properties
Globularity: 0.0594561	Sterimol/B1: 2.59091	Sterimol/B2: 3.78917	Sterimol/B3: 4.41388
Sterimol/B4: 6.2411	Sterimol/L: 20.7549

Surface and Volume Properties
Accessible surface: 612.466	Positive charged surface: 375.698	Negative charged surface: 236.768	Volume: 320.125
Hydrophobic surface: 482.049	Hydrophilic surface: 130.417

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02347019
NCID-ZINC01722570