MMsINC Database Search


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MMsINC code: MMs03609289

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=N/NC(=O)COc1ccccc1)/CC

InChI:

InChI=1/C17H17ClN2O2/c1-2-16(13-8-10-14(18)11-9-13)19-20-17(21)12-22-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,20,21)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.468 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.85719	SlogP: 3.6493	Reactive groups: 0

Topological Properties
Globularity: 0.0315716	Sterimol/B1: 2.10541	Sterimol/B2: 2.29753	Sterimol/B3: 3.86125
Sterimol/B4: 9.29358	Sterimol/L: 16.1136

Surface and Volume Properties
Accessible surface: 586.431	Positive charged surface: 301.5	Negative charged surface: 284.931	Volume: 300.75
Hydrophobic surface: 499.905	Hydrophilic surface: 86.526

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.