MMsINC Database Search


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MMsINC code: MMs01504714

Type: Ionized
Formula: C₁₈H₂₀BrClN₃O+

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(Cl)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C18H19BrClN3O/c1-22-7-9-23(10-8-22)17-6-5-15(20)12-16(17)21-18(24)13-3-2-4-14(19)11-13/h2-6,11-12H,7-10H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.567 kcal/mol

Physical Properties
Molecular Weight: 409.735 g/mol	logS: -5.1293	SlogP: 2.6895	Reactive groups: 0

Topological Properties
Globularity: 0.123788	Sterimol/B1: 2.21004	Sterimol/B2: 3.52416	Sterimol/B3: 4.2882
Sterimol/B4: 11.5491	Sterimol/L: 13.9987

Surface and Volume Properties
Accessible surface: 581.756	Positive charged surface: 320.427	Negative charged surface: 261.329	Volume: 352.5
Hydrophobic surface: 496.103	Hydrophilic surface: 85.653

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

search links for this molecule:

Parent related molecule:

MMs01504713
ENAMINE-ZINC03553022