MMsINC Database Search


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MMsINC code: MMs00852761

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1cc(NC(=O)Cc2c3c(n(c2)C)cccc3)ccc1C

InChI:

InChI=1/C18H17FN2O/c1-12-7-8-14(10-16(12)19)20-18(22)9-13-11-21(2)17-6-4-3-5-15(13)17/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)=67.452 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.0557	SlogP: 4.16619	Reactive groups: 0

Topological Properties
Globularity: 0.106927	Sterimol/B1: 2.46868	Sterimol/B2: 4.26158	Sterimol/B3: 5.61293
Sterimol/B4: 5.70965	Sterimol/L: 15.5267

Surface and Volume Properties
Accessible surface: 553.63	Positive charged surface: 343.969	Negative charged surface: 206.007	Volume: 288.625
Hydrophobic surface: 505.738	Hydrophilic surface: 47.892

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