MMsINC Database Search


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MMsINC code: MMs01778604

Type: Ionized
Formula: C₁₄H₁₈BrN₂O+

SMILES:

Brc1cc2c3c([nH]c2cc1)C([NH2+]CCO)CCC3

InChI:

InChI=1/C14H17BrN2O/c15-9-4-5-12-11(8-9)10-2-1-3-13(14(10)17-12)16-6-7-18/h4-5,8,13,16-18H,1-3,6-7H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2402 kcal/mol

Physical Properties
Molecular Weight: 310.215 g/mol	logS: -3.01907	SlogP: 1.95897	Reactive groups: 0

Topological Properties
Globularity: 0.0485122	Sterimol/B1: 2.74785	Sterimol/B2: 2.98677	Sterimol/B3: 3.03027
Sterimol/B4: 7.43329	Sterimol/L: 15.4491

Surface and Volume Properties
Accessible surface: 506.452	Positive charged surface: 319.516	Negative charged surface: 181.125	Volume: 266.75
Hydrophobic surface: 423.757	Hydrophilic surface: 82.695

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

search links for this molecule:

Parent related molecule:

MMs01778603
IBS-ZINC01837446