MMsINC Database Search


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MMsINC code: MMs01050540

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1cc(C)c(NC(=O)CN2c3c(CCC2=O)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1319 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.99865	SlogP: 3.05199	Reactive groups: 0

Topological Properties
Globularity: 0.131602	Sterimol/B1: 3.31406	Sterimol/B2: 3.36449	Sterimol/B3: 4.53822
Sterimol/B4: 6.36573	Sterimol/L: 14.0757

Surface and Volume Properties
Accessible surface: 545.089	Positive charged surface: 313.444	Negative charged surface: 231.645	Volume: 292.75
Hydrophobic surface: 480.632	Hydrophilic surface: 64.457

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.