MMsINC Database Search


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MMsINC code: MMs01581155

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H17Cl2N3O/c18-14-5-4-13(15(19)12-14)11-17(23)22-9-7-21(8-10-22)16-3-1-2-6-20-16/h1-6,12H,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.096 kcal/mol

Physical Properties
Molecular Weight: 350.249 g/mol	logS: -3.87878	SlogP: 3.27967	Reactive groups: 0

Topological Properties
Globularity: 0.0811699	Sterimol/B1: 2.19481	Sterimol/B2: 4.11541	Sterimol/B3: 4.20092
Sterimol/B4: 5.07833	Sterimol/L: 18.6907

Surface and Volume Properties
Accessible surface: 571.711	Positive charged surface: 327.332	Negative charged surface: 244.379	Volume: 314.25
Hydrophobic surface: 530.908	Hydrophilic surface: 40.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.