MMsINC Database Search


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MMsINC code: MMs01952574

Type: Neutral
Formula: C₂₁H₂₂BrN₃O

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C21H22BrN3O/c1-14-4-3-5-20(15(14)2)24-8-10-25(11-9-24)21(26)19-13-16-12-17(22)6-7-18(16)23-19/h3-7,12-13,23H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.715 kcal/mol

Physical Properties
Molecular Weight: 412.331 g/mol	logS: -5.46321	SlogP: 4.50964	Reactive groups: 0

Topological Properties
Globularity: 0.0937428	Sterimol/B1: 3.22367	Sterimol/B2: 3.42453	Sterimol/B3: 5.36601
Sterimol/B4: 6.35629	Sterimol/L: 19.254

Surface and Volume Properties
Accessible surface: 634.405	Positive charged surface: 340.191	Negative charged surface: 288.61	Volume: 362.875
Hydrophobic surface: 576.578	Hydrophilic surface: 57.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.