MMsINC Database Search


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MMsINC code: MMs01948033

Type: Neutral
Formula: C₁₇H₂₂BrN₃O

SMILES:

Brc1cc2c([nH]c(C(=O)N(C)C3CCN(CC3)C)c2C)cc1

InChI:

InChI=1/C17H22BrN3O/c1-11-14-10-12(18)4-5-15(14)19-16(11)17(22)21(3)13-6-8-20(2)9-7-13/h4-5,10,13,19H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9074 kcal/mol

Physical Properties
Molecular Weight: 364.287 g/mol	logS: -3.56897	SlogP: 3.40502	Reactive groups: 0

Topological Properties
Globularity: 0.0466797	Sterimol/B1: 2.02969	Sterimol/B2: 3.60581	Sterimol/B3: 3.82337
Sterimol/B4: 6.57982	Sterimol/L: 18.1297

Surface and Volume Properties
Accessible surface: 572.814	Positive charged surface: 359.82	Negative charged surface: 208.147	Volume: 323
Hydrophobic surface: 515.982	Hydrophilic surface: 56.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01948034
IBS-ZINC05451279