MMsINC Database Search


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MMsINC code: MMs01394812

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)N(Cc2ccc(OCC)cc2)C)ccc1C

InChI:

InChI=1/C18H21ClN2O2/c1-4-23-16-9-6-14(7-10-16)12-21(3)18(22)20-15-8-5-13(2)17(19)11-15/h5-11H,4,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9327 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -4.36245	SlogP: 4.97742	Reactive groups: 0

Topological Properties
Globularity: 0.0769822	Sterimol/B1: 2.33776	Sterimol/B2: 3.47335	Sterimol/B3: 5.13572
Sterimol/B4: 7.6114	Sterimol/L: 18.527

Surface and Volume Properties
Accessible surface: 601.635	Positive charged surface: 376.94	Negative charged surface: 224.695	Volume: 324.75
Hydrophobic surface: 538.111	Hydrophilic surface: 63.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.