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MMsINC code: MMs01767174

Type: Ionized
Formula: C₁₈H₁₈BrN₂O₂+

SMILES:

Brc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OC)cc2)c(O)cc1

InChI:

InChI=1/C18H17BrN2O2/c1-23-11-3-4-15-13(9-11)12-6-7-20-17(18(12)21-15)14-8-10(19)2-5-16(14)22/h2-5,8-9,17,20-22H,6-7H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1776 kcal/mol

Physical Properties
Molecular Weight: 374.258 g/mol	logS: -4.2744	SlogP: 2.94897	Reactive groups: 0

Topological Properties
Globularity: 0.0723218	Sterimol/B1: 3.53137	Sterimol/B2: 4.60119	Sterimol/B3: 4.98666
Sterimol/B4: 6.08778	Sterimol/L: 16.4122

Surface and Volume Properties
Accessible surface: 579.596	Positive charged surface: 361.324	Negative charged surface: 212.583	Volume: 317.625
Hydrophobic surface: 479.967	Hydrophilic surface: 99.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01767173
IBS-ZINC01321457