MMsINC Database Search


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MMsINC code: MMs00590129

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)NCCc2ccccc2)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-13-12-16(19)8-9-17(13)22-14(2)18(21)20-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9693 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.65917	SlogP: 3.77459	Reactive groups: 0

Topological Properties
Globularity: 0.0553543	Sterimol/B1: 2.0812	Sterimol/B2: 3.47788	Sterimol/B3: 4.34276
Sterimol/B4: 6.4834	Sterimol/L: 19.5877

Surface and Volume Properties
Accessible surface: 600.389	Positive charged surface: 332.511	Negative charged surface: 267.878	Volume: 314
Hydrophobic surface: 539.256	Hydrophilic surface: 61.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.