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MMsINC code: MMs01382361

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNCCCN(C)C)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-24(2)12-6-11-22-14-19(25)23-18-10-9-16(21)13-17(18)20(26)15-7-4-3-5-8-15/h3-5,7-10,13,22H,6,11-12,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.061 kcal/mol

Physical Properties
Molecular Weight: 373.884 g/mol	logS: -4.26067	SlogP: 3.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0463981	Sterimol/B1: 3.94111	Sterimol/B2: 4.22862	Sterimol/B3: 4.93153
Sterimol/B4: 7.58035	Sterimol/L: 18.4709

Surface and Volume Properties
Accessible surface: 676.887	Positive charged surface: 437.388	Negative charged surface: 239.499	Volume: 365
Hydrophobic surface: 594.606	Hydrophilic surface: 82.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01382362
ENAMINE-ZINC03339712