MMsINC Database Search


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MMsINC code: MMs00261829

Type: Ionized
Formula: C₁₈H₂₀BrN₂O+

SMILES:

Brc1cc(C[NH2+]CCc2c3c([nH]c2)cccc3)c(OC)cc1

InChI:

InChI=1/C18H19BrN2O/c1-22-18-7-6-15(19)10-14(18)11-20-9-8-13-12-21-17-5-3-2-4-16(13)17/h2-7,10,12,20-21H,8-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8618 kcal/mol

Physical Properties
Molecular Weight: 360.275 g/mol	logS: -4.36103	SlogP: 3.51147	Reactive groups: 0

Topological Properties
Globularity: 0.0452732	Sterimol/B1: 2.01097	Sterimol/B2: 2.7885	Sterimol/B3: 3.87945
Sterimol/B4: 7.22998	Sterimol/L: 17.8468

Surface and Volume Properties
Accessible surface: 606.847	Positive charged surface: 360.247	Negative charged surface: 242.03	Volume: 326
Hydrophobic surface: 535.802	Hydrophilic surface: 71.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00261828
ASINEX-ZINC02059308