MMsINC Database Search


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MMsINC code: MMs02522312

Type: Ionized
Formula: C₁₄H₂₀ClN₂O₂+

SMILES:

Clc1cc(ccc1C)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C14H19ClN2O2/c1-11-2-3-12(10-13(11)15)14(18)16-4-5-17-6-8-19-9-7-17/h2-3,10H,4-9H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1743 kcal/mol

Physical Properties
Molecular Weight: 283.779 g/mol	logS: -2.59075	SlogP: 0.29332	Reactive groups: 0

Topological Properties
Globularity: 0.0402271	Sterimol/B1: 3.09373	Sterimol/B2: 3.81304	Sterimol/B3: 3.99893
Sterimol/B4: 4.57438	Sterimol/L: 16.5532

Surface and Volume Properties
Accessible surface: 535.489	Positive charged surface: 370.333	Negative charged surface: 165.157	Volume: 275.125
Hydrophobic surface: 455.223	Hydrophilic surface: 80.266

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

search links for this molecule:

Parent related molecule:

MMs02522311
NIH-ZINC00859254