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MMsINC code: MMs02465235

Type: Tautomer
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC1=C(C(=O)C)C(=O)N(C(C=C)(C)C)C1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-5-20(3,4)22-16(18(24)17(12(2)23)19(22)25)10-13-11-21-15-9-7-6-8-14(13)15/h5-9,11,16,21,24H,1,10H2,2-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2805 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.60408	SlogP: 3.28687	Reactive groups: 1

Topological Properties
Globularity: 0.14124	Sterimol/B1: 2.778	Sterimol/B2: 2.82842	Sterimol/B3: 5.43613
Sterimol/B4: 8.18961	Sterimol/L: 14.166

Surface and Volume Properties
Accessible surface: 560.724	Positive charged surface: 333.488	Negative charged surface: 223.3	Volume: 332
Hydrophobic surface: 386.571	Hydrophilic surface: 174.153

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs02465234
NCID-ZINC05479541