MMsINC Database Search


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MMsINC code: MMs01838076

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1CNc1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C20H21Cl2N3/c21-15-7-6-14(18(22)10-15)12-23-16-8-9-20-19(11-16)24-13-25(20)17-4-2-1-3-5-17/h6-11,13,17,23H,1-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2411 kcal/mol

Physical Properties
Molecular Weight: 374.315 g/mol	logS: -6.20267	SlogP: 6.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0482817	Sterimol/B1: 3.09732	Sterimol/B2: 3.68114	Sterimol/B3: 3.92266
Sterimol/B4: 4.79185	Sterimol/L: 20.5398

Surface and Volume Properties
Accessible surface: 624.874	Positive charged surface: 348.177	Negative charged surface: 276.697	Volume: 350.75
Hydrophobic surface: 581.688	Hydrophilic surface: 43.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.