MMsINC Database Search


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MMsINC code: MMs03617248

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H17ClN2O/c1-16(2,3)12-5-7-13(8-6-12)19-15(20)11-4-9-14(17)18-10-11/h4-10H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8472 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -5.16186	SlogP: 4.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0389942	Sterimol/B1: 2.17813	Sterimol/B2: 3.15467	Sterimol/B3: 4.48733
Sterimol/B4: 4.86144	Sterimol/L: 17.5979

Surface and Volume Properties
Accessible surface: 531.285	Positive charged surface: 287.535	Negative charged surface: 243.75	Volume: 278.375
Hydrophobic surface: 418.209	Hydrophilic surface: 113.076

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.