MMsINC Database Search


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MMsINC code: MMs00781979

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1c2c(ncc1)cc(Cl)cc2

InChI:

InChI=1/C20H17Cl2N3O/c21-15-3-1-14(2-4-15)20(26)25-11-9-24(10-12-25)19-7-8-23-18-13-16(22)5-6-17(18)19/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.613 kcal/mol

Physical Properties
Molecular Weight: 386.282 g/mol	logS: -5.35273	SlogP: 4.504	Reactive groups: 0

Topological Properties
Globularity: 0.10386	Sterimol/B1: 3.88135	Sterimol/B2: 4.36678	Sterimol/B3: 4.42618
Sterimol/B4: 5.44583	Sterimol/L: 18.4176

Surface and Volume Properties
Accessible surface: 614.583	Positive charged surface: 319.039	Negative charged surface: 291.809	Volume: 342.875
Hydrophobic surface: 548.621	Hydrophilic surface: 65.962

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.