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MMsINC code: MMs01023572

Type: Ionized
Formula: C₂₀H₂₄Cl₂N₃O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCNC(=O)COc2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C20H23Cl2N3O2/c21-16-4-6-19(7-5-16)27-15-20(26)23-8-9-24-10-12-25(13-11-24)18-3-1-2-17(22)14-18/h1-7,14H,8-13,15H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.579 kcal/mol

Physical Properties
Molecular Weight: 409.337 g/mol	logS: -4.8205	SlogP: 1.8935	Reactive groups: 0

Topological Properties
Globularity: 0.0180786	Sterimol/B1: 2.38988	Sterimol/B2: 3.2196	Sterimol/B3: 4.2672
Sterimol/B4: 5.88456	Sterimol/L: 23.9069

Surface and Volume Properties
Accessible surface: 705.63	Positive charged surface: 411.215	Negative charged surface: 294.415	Volume: 382.5
Hydrophobic surface: 613.539	Hydrophilic surface: 92.091

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

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Parent related molecule:

MMs01023571
CHEMDIV-ZINC06786026