MMsINC Database Search


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MMsINC code: MMs02364596

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(OCc2ccc(cc2)C(=O)N(CC)CC)cc(Cl)c1

InChI:

InChI=1/C18H19Cl2NO2/c1-3-21(4-2)18(22)14-7-5-13(6-8-14)12-23-17-10-15(19)9-16(20)11-17/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5761 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.3663	SlogP: 5.3208	Reactive groups: 0

Topological Properties
Globularity: 0.0702444	Sterimol/B1: 3.09999	Sterimol/B2: 3.88534	Sterimol/B3: 4.59666
Sterimol/B4: 5.21572	Sterimol/L: 18.0951

Surface and Volume Properties
Accessible surface: 613.664	Positive charged surface: 306.721	Negative charged surface: 306.943	Volume: 325.5
Hydrophobic surface: 534.142	Hydrophilic surface: 79.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.