MMsINC Database Search


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MMsINC code: MMs00420318

Type: Ionized
Formula: C₁₆H₂₃ClN₃O₂+

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCCC[NH+](C)C)cc1

InChI:

InChI=1/C16H22ClN3O2/c1-19(2)9-3-8-18-16(22)12-10-15(21)20(11-12)14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,18,22)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4248 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -2.25035	SlogP: 0.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0579409	Sterimol/B1: 2.58636	Sterimol/B2: 2.97144	Sterimol/B3: 5.00001
Sterimol/B4: 5.41387	Sterimol/L: 19.8307

Surface and Volume Properties
Accessible surface: 597.51	Positive charged surface: 413.475	Negative charged surface: 184.035	Volume: 316.125
Hydrophobic surface: 457.907	Hydrophilic surface: 139.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00420317
ASINEX-ZINC04976711