MMsINC Database Search


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MMsINC code: MMs02912825

Type: Neutral
Formula: C₂₁H₁₉BrN₂

SMILES:

Brc1ccc(NCc2cc3c4c(n(c3cc2)CC)cccc4)cc1

InChI:

InChI=1/C21H19BrN2/c1-2-24-20-6-4-3-5-18(20)19-13-15(7-12-21(19)24)14-23-17-10-8-16(22)9-11-17/h3-13,23H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9069 kcal/mol

Physical Properties
Molecular Weight: 379.301 g/mol	logS: -6.39743	SlogP: 6.7218	Reactive groups: 0

Topological Properties
Globularity: 0.0610508	Sterimol/B1: 2.34158	Sterimol/B2: 2.94505	Sterimol/B3: 4.38741
Sterimol/B4: 8.32441	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 619.874	Positive charged surface: 309.618	Negative charged surface: 298.603	Volume: 345
Hydrophobic surface: 579.026	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.