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MMsINC code: MMs00960308

Type: Ionized
Formula: C₁₇H₂₀Cl₂N₃O₃+

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H19Cl2N3O3/c18-13-3-2-12(10-14(13)19)16-11-15(21-25-16)17(23)20-4-1-5-22-6-8-24-9-7-22/h2-3,10-11H,1,4-9H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9622 kcal/mol

Physical Properties
Molecular Weight: 385.271 g/mol	logS: -4.56079	SlogP: 1.6834	Reactive groups: 0

Topological Properties
Globularity: 0.0381988	Sterimol/B1: 2.40107	Sterimol/B2: 3.92267	Sterimol/B3: 4.82911
Sterimol/B4: 5.33793	Sterimol/L: 21.5367

Surface and Volume Properties
Accessible surface: 649.136	Positive charged surface: 386.39	Negative charged surface: 262.747	Volume: 342.5
Hydrophobic surface: 533.118	Hydrophilic surface: 116.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00960307
CHEMDIV-ZINC04881142