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MMsINC code: MMs00761597

Type: Tautomer
Formula: C₂₁H₂₂N₂O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)16-10-8-14(9-11-16)18-17(19(25)15-6-4-3-5-7-15)20(26)21(27)23(18)12-13-24/h3-11,18,24,26H,12-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.396 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.58747	SlogP: 2.4187	Reactive groups: 1

Topological Properties
Globularity: 0.2026	Sterimol/B1: 2.94626	Sterimol/B2: 4.79323	Sterimol/B3: 6.04503
Sterimol/B4: 7.98737	Sterimol/L: 14.0479

Surface and Volume Properties
Accessible surface: 624.717	Positive charged surface: 428.376	Negative charged surface: 196.341	Volume: 358
Hydrophobic surface: 481.619	Hydrophilic surface: 143.098

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00761596
CHEMBRIDGE-ZINC04095387