MMsINC Database Search


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MMsINC code: MMs01939606

Type: Ionized
Formula: C₁₄H₁₉ClN₃O+

SMILES:

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

InChI:

InChI=1/C14H18ClN3O/c1-18(2)7-3-6-16-14(19)13-9-10-8-11(15)4-5-12(10)17-13/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1211 kcal/mol

Physical Properties
Molecular Weight: 280.779 g/mol	logS: -2.78339	SlogP: 1.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0180142	Sterimol/B1: 2.45132	Sterimol/B2: 2.6888	Sterimol/B3: 3.57555
Sterimol/B4: 5.98481	Sterimol/L: 18.9493

Surface and Volume Properties
Accessible surface: 552.745	Positive charged surface: 355.837	Negative charged surface: 190.303	Volume: 275.25
Hydrophobic surface: 422.337	Hydrophilic surface: 130.408

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:

MMs01939605
IBS-ZINC05325163