MMsINC Database Search


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MMsINC code: MMs01812324

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C18H16Cl2N2O/c1-11-2-5-17-15(8-11)12(10-22-17)6-7-21-18(23)14-4-3-13(19)9-16(14)20/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2033 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.59278	SlogP: 4.75559	Reactive groups: 0

Topological Properties
Globularity: 0.0627116	Sterimol/B1: 1.969	Sterimol/B2: 3.57624	Sterimol/B3: 5.35006
Sterimol/B4: 8.14158	Sterimol/L: 18.067

Surface and Volume Properties
Accessible surface: 598.967	Positive charged surface: 292.409	Negative charged surface: 302.06	Volume: 314.625
Hydrophobic surface: 516.136	Hydrophilic surface: 82.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.