MMsINC Database Search


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MMsINC code: MMs00852773

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H17FN2O/c1-21-12-14(16-4-2-3-5-17(16)21)10-18(22)20-11-13-6-8-15(19)9-7-13/h2-9,12H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0432 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -3.83927	SlogP: 3.80187	Reactive groups: 0

Topological Properties
Globularity: 0.0324517	Sterimol/B1: 2.38051	Sterimol/B2: 2.90631	Sterimol/B3: 3.53044
Sterimol/B4: 7.65764	Sterimol/L: 16.9978

Surface and Volume Properties
Accessible surface: 562.046	Positive charged surface: 343.177	Negative charged surface: 215.504	Volume: 289.375
Hydrophobic surface: 503.132	Hydrophilic surface: 58.914

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.