MMsINC Database Search


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MMsINC code: MMs00978998

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂O

SMILES:

Clc1cc(ccc1Cl)C1N2C(CCC2)C(=O)N1c1ccc(Cl)cc1

InChI:

InChI=1/C18H15Cl3N2O/c19-12-4-6-13(7-5-12)23-17(11-3-8-14(20)15(21)10-11)22-9-1-2-16(22)18(23)24/h3-8,10,16-17H,1-2,9H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.63 kcal/mol

Physical Properties
Molecular Weight: 381.69 g/mol	logS: -5.93159	SlogP: 5.2521	Reactive groups: 0

Topological Properties
Globularity: 0.204354	Sterimol/B1: 2.66784	Sterimol/B2: 4.01977	Sterimol/B3: 4.85861
Sterimol/B4: 9.41816	Sterimol/L: 13.6008

Surface and Volume Properties
Accessible surface: 552.133	Positive charged surface: 241.446	Negative charged surface: 310.687	Volume: 321.625
Hydrophobic surface: 516.544	Hydrophilic surface: 35.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.