MMsINC Database Search


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MMsINC code: MMs00709690

Type: Neutral
Formula: C₂₂H₂₁BrN₂

SMILES:

Brc1ccc(NCc2cc3c4c(n(c3cc2)CC)cccc4)cc1C

InChI:

InChI=1/C22H21BrN2/c1-3-25-21-7-5-4-6-18(21)19-13-16(8-11-22(19)25)14-24-17-9-10-20(23)15(2)12-17/h4-13,24H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7673 kcal/mol

Physical Properties
Molecular Weight: 393.328 g/mol	logS: -6.5579	SlogP: 7.03022	Reactive groups: 0

Topological Properties
Globularity: 0.0798464	Sterimol/B1: 2.34276	Sterimol/B2: 3.26802	Sterimol/B3: 5.12361
Sterimol/B4: 8.32845	Sterimol/L: 18.5486

Surface and Volume Properties
Accessible surface: 642.506	Positive charged surface: 335.179	Negative charged surface: 295.675	Volume: 360.125
Hydrophobic surface: 601.658	Hydrophilic surface: 40.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.