MMsINC Database Search


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MMsINC code: MMs01696035

Type: Tautomer
Formula: C₂₀H₂₁Cl₂N₃

SMILES:

Clc1n(nc(C)c1CNCCc1ccccc1)Cc1ccc(Cl)cc1

InChI:

InChI=1/C20H21Cl2N3/c1-15-19(13-23-12-11-16-5-3-2-4-6-16)20(22)25(24-15)14-17-7-9-18(21)10-8-17/h2-10,23H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5397 kcal/mol

Physical Properties
Molecular Weight: 374.315 g/mol	logS: -5.14593	SlogP: 5.41169	Reactive groups: 0

Topological Properties
Globularity: 0.0787817	Sterimol/B1: 2.42715	Sterimol/B2: 3.42906	Sterimol/B3: 5.5826
Sterimol/B4: 9.44276	Sterimol/L: 17.7578

Surface and Volume Properties
Accessible surface: 659.92	Positive charged surface: 349.504	Negative charged surface: 310.416	Volume: 359.875
Hydrophobic surface: 619.964	Hydrophilic surface: 39.956

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

search links for this molecule:

Parent related molecule:

MMs01696034
ENAMINE-ZINC06784924