MMsINC Database Search


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MMsINC code: MMs00199274

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc(N2CCOCC2)c2c(n1)cccc2

InChI:

InChI=1/C18H15Cl2N3O/c19-12-5-6-13(15(20)11-12)17-21-16-4-2-1-3-14(16)18(22-17)23-7-9-24-10-8-23/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.271 kcal/mol

Physical Properties
Molecular Weight: 360.244 g/mol	logS: -6.81881	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0778713	Sterimol/B1: 3.37021	Sterimol/B2: 3.5774	Sterimol/B3: 3.57796
Sterimol/B4: 8.48128	Sterimol/L: 14.5402

Surface and Volume Properties
Accessible surface: 561.331	Positive charged surface: 313.089	Negative charged surface: 239.54	Volume: 315.875
Hydrophobic surface: 511.733	Hydrophilic surface: 49.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.