MMsINC Database Search


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MMsINC code: MMs00849689

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-11(2)9-17(22)20-14-6-3-12(4-7-14)18-21-15-10-13(19)5-8-16(15)23-18/h3-8,10-11H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9737 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -6.8765	SlogP: 5.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0229545	Sterimol/B1: 2.6341	Sterimol/B2: 3.84359	Sterimol/B3: 3.85834
Sterimol/B4: 5.03433	Sterimol/L: 19.8435

Surface and Volume Properties
Accessible surface: 590.818	Positive charged surface: 334.882	Negative charged surface: 255.936	Volume: 306.125
Hydrophobic surface: 476.837	Hydrophilic surface: 113.981

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.