MMsINC Database Search


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MMsINC code: MMs02644241

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1ccc(N2CCN(CC2)Cc2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H22ClN3O/c1-15(24)21-18-6-2-16(3-7-18)14-22-10-12-23(13-11-22)19-8-4-17(20)5-9-19/h2-9H,10-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.916 kcal/mol

Physical Properties
Molecular Weight: 343.858 g/mol	logS: -4.07066	SlogP: 3.887	Reactive groups: 0

Topological Properties
Globularity: 0.06896	Sterimol/B1: 2.97163	Sterimol/B2: 3.15685	Sterimol/B3: 4.73869
Sterimol/B4: 6.10922	Sterimol/L: 19.7699

Surface and Volume Properties
Accessible surface: 605.713	Positive charged surface: 375.088	Negative charged surface: 230.625	Volume: 335.25
Hydrophobic surface: 534.33	Hydrophilic surface: 71.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02644242
PUBCHEM-ZINC00239562