MMsINC Database Search


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MMsINC code: MMs01558039

Type: Tautomer
Formula: C₁₈H₁₉Cl₂N₃

SMILES:

Clc1ccccc1CN1CCN(\N=C\c2ccc(Cl)cc2)CC1

InChI:

InChI=1/C18H19Cl2N3/c19-17-7-5-15(6-8-17)13-21-23-11-9-22(10-12-23)14-16-3-1-2-4-18(16)20/h1-8,13H,9-12,14H2/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.77 kcal/mol

Physical Properties
Molecular Weight: 348.277 g/mol	logS: -4.54184	SlogP: 4.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0412519	Sterimol/B1: 2.7087	Sterimol/B2: 3.28098	Sterimol/B3: 3.72084
Sterimol/B4: 5.9813	Sterimol/L: 19.5938

Surface and Volume Properties
Accessible surface: 605.131	Positive charged surface: 343.114	Negative charged surface: 262.017	Volume: 327.875
Hydrophobic surface: 577.457	Hydrophilic surface: 27.674

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

search links for this molecule:

Parent related molecule:

MMs01558038
ENAMINE-ZINC04863296