MMsINC Database Search


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MMsINC code: MMs02244846

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O

SMILES:

Clc1ccccc1C1=NCC(=O)N(c2c1cc(Cl)cc2)CCN(C)C

InChI:

InChI=1/C19H19Cl2N3O/c1-23(2)9-10-24-17-8-7-13(20)11-15(17)19(22-12-18(24)25)14-5-3-4-6-16(14)21/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.795 kcal/mol

Physical Properties
Molecular Weight: 376.287 g/mol	logS: -5.16387	SlogP: 3.739	Reactive groups: 0

Topological Properties
Globularity: 0.241066	Sterimol/B1: 4.08741	Sterimol/B2: 4.85661	Sterimol/B3: 5.85061
Sterimol/B4: 5.98671	Sterimol/L: 14.7539

Surface and Volume Properties
Accessible surface: 581.133	Positive charged surface: 343.691	Negative charged surface: 237.441	Volume: 343.5
Hydrophobic surface: 535.296	Hydrophilic surface: 45.837

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02244847
NCID-ZINC01589593