MMsINC Database Search


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MMsINC code: MMs02154838

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1CN(Cc1cccnc1)C(=O)NC(C)C

InChI:

InChI=1/C17H19Cl2N3O/c1-12(2)21-17(23)22(10-13-4-3-7-20-9-13)11-14-5-6-15(18)8-16(14)19/h3-9,12H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3653 kcal/mol

Physical Properties
Molecular Weight: 352.265 g/mol	logS: -3.899	SlogP: 5.0414	Reactive groups: 0

Topological Properties
Globularity: 0.107183	Sterimol/B1: 2.632	Sterimol/B2: 4.00172	Sterimol/B3: 4.02477
Sterimol/B4: 10.0137	Sterimol/L: 13.1652

Surface and Volume Properties
Accessible surface: 564.665	Positive charged surface: 321.261	Negative charged surface: 243.405	Volume: 324.5
Hydrophobic surface: 471.919	Hydrophilic surface: 92.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.