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MMsINC code: MMs01428340

Type: Ionized
Formula: C₁₈H₂₇BrN₃O+

SMILES:

Brc1cc(cnc1)C(=O)NCC1([NH+]2CCCCC2)CCCCC1

InChI:

InChI=1/C18H26BrN3O/c19-16-11-15(12-20-13-16)17(23)21-14-18(7-3-1-4-8-18)22-9-5-2-6-10-22/h11-13H,1-10,14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3168 kcal/mol

Physical Properties
Molecular Weight: 381.338 g/mol	logS: -3.46205	SlogP: 2.3456	Reactive groups: 0

Topological Properties
Globularity: 0.164315	Sterimol/B1: 3.40856	Sterimol/B2: 4.24113	Sterimol/B3: 5.82708
Sterimol/B4: 6.07587	Sterimol/L: 14.7908

Surface and Volume Properties
Accessible surface: 577.378	Positive charged surface: 407.914	Negative charged surface: 169.464	Volume: 345.375
Hydrophobic surface: 532.163	Hydrophilic surface: 45.215

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:

MMs01428339
ENAMINE-ZINC03415193