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MMsINC code: MMs00333000

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)CN1CCC(NC(=O)c2occc2)CC1

InChI:

InChI=1/C18H19Cl2N3O3/c19-12-3-4-14(20)15(10-12)22-17(24)11-23-7-5-13(6-8-23)21-18(25)16-2-1-9-26-16/h1-4,9-10,13H,5-8,11H2,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9465 kcal/mol

Physical Properties
Molecular Weight: 396.274 g/mol	logS: -5.19786	SlogP: 3.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0461884	Sterimol/B1: 3.34772	Sterimol/B2: 4.08479	Sterimol/B3: 4.10135
Sterimol/B4: 6.13575	Sterimol/L: 19.7912

Surface and Volume Properties
Accessible surface: 651.329	Positive charged surface: 341.886	Negative charged surface: 309.443	Volume: 346
Hydrophobic surface: 571.921	Hydrophilic surface: 79.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00333001
ASINEX-ZINC04400434