MMsINC Database Search


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MMsINC code: MMs00159981

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C15H15ClN2O2/c1-10-5-6-12(8-11(10)2)20-9-14(19)18-13-4-3-7-17-15(13)16/h3-8H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9928 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.16694	SlogP: 3.36934	Reactive groups: 0

Topological Properties
Globularity: 0.0133469	Sterimol/B1: 2.51053	Sterimol/B2: 3.15824	Sterimol/B3: 3.95382
Sterimol/B4: 5.0317	Sterimol/L: 17.2624

Surface and Volume Properties
Accessible surface: 539.616	Positive charged surface: 299.564	Negative charged surface: 240.051	Volume: 270.25
Hydrophobic surface: 467.325	Hydrophilic surface: 72.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.