MMsINC Database Search


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MMsINC code: MMs01723604

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N(Cc2ccccc2)CCC)ccc1Cl

InChI:

InChI=1/C17H18Cl2N2O/c1-2-10-21(12-13-6-4-3-5-7-13)17(22)20-14-8-9-15(18)16(19)11-14/h3-9,11H,2,10,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4334 kcal/mol

Physical Properties
Molecular Weight: 337.25 g/mol	logS: -5.08766	SlogP: 5.7039	Reactive groups: 0

Topological Properties
Globularity: 0.132856	Sterimol/B1: 2.35686	Sterimol/B2: 3.59733	Sterimol/B3: 4.66909
Sterimol/B4: 9.99728	Sterimol/L: 15.6994

Surface and Volume Properties
Accessible surface: 578.706	Positive charged surface: 292.155	Negative charged surface: 286.551	Volume: 314.5
Hydrophobic surface: 529.422	Hydrophilic surface: 49.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.