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MMsINC code: MMs03102301

Type: Ionized
Formula: C₁₈H₁₈Cl₂N₃O₃+

SMILES:

Clc1ccccc1C(=O)c1cc(Cl)ccc1N(C(=O)CNC(=O)C[NH3+])C

InChI:

InChI=1/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8436 kcal/mol

Physical Properties
Molecular Weight: 395.266 g/mol	logS: -4.86191	SlogP: 1.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0910564	Sterimol/B1: 2.18561	Sterimol/B2: 4.26822	Sterimol/B3: 4.56545
Sterimol/B4: 10.2245	Sterimol/L: 16.4343

Surface and Volume Properties
Accessible surface: 638.959	Positive charged surface: 362.457	Negative charged surface: 276.502	Volume: 350.625
Hydrophobic surface: 476.829	Hydrophilic surface: 162.13

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:

MMs03102300
PUBCHEM-ZINC04216774