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MMsINC code: MMs03102154

Type: Ionized
Formula: C₁₉H₁₉Cl₂N₂O₂+

SMILES:

Clc1ccccc1C(=O)c1cc(Cl)ccc1N(C(=O)C[NH2+]C1CC1)C

InChI:

InChI=1/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8285 kcal/mol

Physical Properties
Molecular Weight: 378.279 g/mol	logS: -5.3173	SlogP: 2.913	Reactive groups: 0

Topological Properties
Globularity: 0.157241	Sterimol/B1: 2.73039	Sterimol/B2: 3.01558	Sterimol/B3: 5.73908
Sterimol/B4: 9.00975	Sterimol/L: 14.6606

Surface and Volume Properties
Accessible surface: 601.151	Positive charged surface: 328.874	Negative charged surface: 272.277	Volume: 346.25
Hydrophobic surface: 515.045	Hydrophilic surface: 86.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03102153
PUBCHEM-ZINC04215365