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MMsINC code: MMs03392116

Type: Tautomer
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCN(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-15-9-11-17(12-10-15)20(25)18-19(16-7-5-4-6-8-16)24(14-13-23(2)3)22(27)21(18)26/h4-12,19,25H,13-14H2,1-3H3/b20-18-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1719 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.23441	SlogP: 3.07382	Reactive groups: 1

Topological Properties
Globularity: 0.222647	Sterimol/B1: 2.31022	Sterimol/B2: 4.1052	Sterimol/B3: 6.08459
Sterimol/B4: 7.89598	Sterimol/L: 15.4928

Surface and Volume Properties
Accessible surface: 608.382	Positive charged surface: 412.415	Negative charged surface: 195.967	Volume: 361.625
Hydrophobic surface: 498.367	Hydrophilic surface: 110.015

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03392115
PUBCHEM-ZINC05800621