MMsINC Database Search


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MMsINC code: MMs01271374

Type: Neutral
Formula: C₂₀H₂₄ClNO₂

SMILES:

Clc1ccc(cc1)C(C(C)C)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H24ClNO2/c1-14(2)19(16-6-8-17(21)9-7-16)20(23)22-13-12-15-4-10-18(24-3)11-5-15/h4-11,14,19H,12-13H2,1-3H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7221 kcal/mol

Physical Properties
Molecular Weight: 345.87 g/mol	logS: -5.43873	SlogP: 4.44707	Reactive groups: 0

Topological Properties
Globularity: 0.0562971	Sterimol/B1: 3.31236	Sterimol/B2: 3.60427	Sterimol/B3: 3.98092
Sterimol/B4: 8.17058	Sterimol/L: 18.8442

Surface and Volume Properties
Accessible surface: 630.627	Positive charged surface: 387.334	Negative charged surface: 243.293	Volume: 346.25
Hydrophobic surface: 556.984	Hydrophilic surface: 73.643

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.