MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02606962

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.3 kcal/mol

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

Topological Properties
Globularity: 0.192508	Sterimol/B1: 2.28181	Sterimol/B2: 2.67997	Sterimol/B3: 7.92444
Sterimol/B4: 8.55795	Sterimol/L: 17.0326

Surface and Volume Properties
Accessible surface: 678.841	Positive charged surface: 420.64	Negative charged surface: 258.201	Volume: 396.5
Hydrophobic surface: 558.188	Hydrophilic surface: 120.653

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:

Ions/Tautomers related molecules