MMsINC Database Search


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MMsINC code: MMs02606971

Type: Tautomer
Formula: C₂₂H₂₃BrN₂O₄

SMILES:

Brc1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H23BrN2O4/c1-24(2)12-13-25-19(14-4-8-16(23)9-5-14)18(21(27)22(25)28)20(26)15-6-10-17(29-3)11-7-15/h4-11,19,27H,12-13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4347 kcal/mol

Physical Properties
Molecular Weight: 459.34 g/mol	logS: -4.90126	SlogP: 3.6931	Reactive groups: 1

Topological Properties
Globularity: 0.257186	Sterimol/B1: 3.89739	Sterimol/B2: 3.92331	Sterimol/B3: 7.55349
Sterimol/B4: 9.32519	Sterimol/L: 14.3378

Surface and Volume Properties
Accessible surface: 698.557	Positive charged surface: 426.348	Negative charged surface: 272.209	Volume: 401.125
Hydrophobic surface: 581.593	Hydrophilic surface: 116.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02606970
OTAVA-ZINC06143916