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MMsINC code: MMs03707225

Type: Ionized
Formula: C₁₉H₂₁BrN₃O₂+

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C19H20BrN3O2/c20-15-6-7-17(22-13-18(24)23-10-8-21-9-11-23)16(12-15)19(25)14-4-2-1-3-5-14/h1-7,12,21-22H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.5 kcal/mol

Physical Properties
Molecular Weight: 403.3 g/mol	logS: -4.30251	SlogP: 1.4976	Reactive groups: 0

Topological Properties
Globularity: 0.104183	Sterimol/B1: 2.54319	Sterimol/B2: 3.16105	Sterimol/B3: 5.42909
Sterimol/B4: 10.0782	Sterimol/L: 15.0799

Surface and Volume Properties
Accessible surface: 632.662	Positive charged surface: 379.267	Negative charged surface: 253.395	Volume: 353.875
Hydrophobic surface: 512.934	Hydrophilic surface: 119.728

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

MMs03707224
PUBCHEM-ZINC06399190