MMsINC Database Search


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MMsINC code: MMs01881371

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1cc2c([nH]c(-c3ncccc3)c2CCCC(OC)=O)cc1

InChI:

InChI=1/C18H17FN2O2/c1-23-17(22)7-4-5-13-14-11-12(19)8-9-15(14)21-18(13)16-6-2-3-10-20-16/h2-3,6,8-11,21H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9665 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.60249	SlogP: 3.86467	Reactive groups: 1

Topological Properties
Globularity: 0.0989269	Sterimol/B1: 2.19843	Sterimol/B2: 4.37914	Sterimol/B3: 4.68692
Sterimol/B4: 8.70531	Sterimol/L: 15.0326

Surface and Volume Properties
Accessible surface: 566.189	Positive charged surface: 357.47	Negative charged surface: 204.346	Volume: 296.75
Hydrophobic surface: 492.309	Hydrophilic surface: 73.88

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.