MMsINC Database Search


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MMsINC code: MMs00862056

Type: Neutral
Formula: C₁₇H₁₈BrN₃O

SMILES:

Brc1cc(C(=O)N2CCN(CC2)c2ccccc2)c(N)cc1

InChI:

InChI=1/C17H18BrN3O/c18-13-6-7-16(19)15(12-13)17(22)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.174 kcal/mol

Physical Properties
Molecular Weight: 360.255 g/mol	logS: -4.10688	SlogP: 2.9937	Reactive groups: 0

Topological Properties
Globularity: 0.117938	Sterimol/B1: 2.77541	Sterimol/B2: 4.78154	Sterimol/B3: 4.87629
Sterimol/B4: 5.2697	Sterimol/L: 15.1562

Surface and Volume Properties
Accessible surface: 552.099	Positive charged surface: 307.789	Negative charged surface: 244.309	Volume: 309.125
Hydrophobic surface: 463.005	Hydrophilic surface: 89.094

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.