MMsINC Database Search


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MMsINC code: MMs00978866

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂O

SMILES:

Clc1cc(ccc1Cl)C1N2C(CCC2)C(=O)N1c1cc(Cl)ccc1

InChI:

InChI=1/C18H15Cl3N2O/c19-12-3-1-4-13(10-12)23-17(11-6-7-14(20)15(21)9-11)22-8-2-5-16(22)18(23)24/h1,3-4,6-7,9-10,16-17H,2,5,8H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1692 kcal/mol

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

Topological Properties
Globularity: 0.199813	Sterimol/B1: 2.4252	Sterimol/B2: 2.95278	Sterimol/B3: 5.15023
Sterimol/B4: 10.1704	Sterimol/L: 12.3621

Surface and Volume Properties
Accessible surface: 567.191	Positive charged surface: 243.156	Negative charged surface: 324.035	Volume: 323.75
Hydrophobic surface: 541.083	Hydrophilic surface: 26.108

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.