MMsINC Database Search


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MMsINC code: MMs01888962

Type: Ionized
Formula: C₁₃H₁₇ClN₃O+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C13H16ClN3O/c1-17(2)6-5-15-13(18)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7903 kcal/mol

Physical Properties
Molecular Weight: 266.752 g/mol	logS: -2.58162	SlogP: 0.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0225235	Sterimol/B1: 2.38688	Sterimol/B2: 3.52092	Sterimol/B3: 3.86195
Sterimol/B4: 4.85209	Sterimol/L: 17.8237

Surface and Volume Properties
Accessible surface: 518.507	Positive charged surface: 327.724	Negative charged surface: 184.716	Volume: 258.125
Hydrophobic surface: 388.819	Hydrophilic surface: 129.688

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01888961
IBS-ZINC04698652