MMsINC Database Search


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MMsINC code: MMs02873007

Type: Neutral
Formula: C₂₁H₂₆ClNO₂

SMILES:

Clc1ccc(OC(C(=O)NC(C)c2ccc(cc2)CCC)(C)C)cc1

InChI:

InChI=1/C21H26ClNO2/c1-5-6-16-7-9-17(10-8-16)15(2)23-20(24)21(3,4)25-19-13-11-18(22)12-14-19/h7-15H,5-6H2,1-4H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.133 kcal/mol

Physical Properties
Molecular Weight: 359.897 g/mol	logS: -6.59601	SlogP: 5.42277	Reactive groups: 0

Topological Properties
Globularity: 0.082851	Sterimol/B1: 3.45979	Sterimol/B2: 5.43315	Sterimol/B3: 5.49127
Sterimol/B4: 5.96372	Sterimol/L: 19.0361

Surface and Volume Properties
Accessible surface: 652.763	Positive charged surface: 371.556	Negative charged surface: 281.207	Volume: 359.625
Hydrophobic surface: 557.409	Hydrophilic surface: 95.354

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.