MMsINC Database Search


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MMsINC code: MMs03568500

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NC\C(=C\c1ccccc1)\C

InChI:

InChI=1/C20H19Cl2N3/c1-14(10-15-6-4-3-5-7-15)12-23-20-24-13-19(25(20)2)16-8-9-17(21)18(22)11-16/h3-11,13H,12H2,1-2H3,(H,23,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9894 kcal/mol

Physical Properties
Molecular Weight: 372.299 g/mol	logS: -6.43574	SlogP: 6.2685	Reactive groups: 0

Topological Properties
Globularity: 0.07987	Sterimol/B1: 1.97684	Sterimol/B2: 3.66618	Sterimol/B3: 3.93033
Sterimol/B4: 8.95686	Sterimol/L: 17.6805

Surface and Volume Properties
Accessible surface: 616.006	Positive charged surface: 331.498	Negative charged surface: 284.508	Volume: 349.75
Hydrophobic surface: 582.693	Hydrophilic surface: 33.313

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.