MMsINC Database Search


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MMsINC code: MMs03964714

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C18H17FN2O/c1-12-3-8-16-14(9-12)10-17(21(16)2)18(22)20-11-13-4-6-15(19)7-5-13/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8762 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.40464	SlogP: 4.18142	Reactive groups: 0

Topological Properties
Globularity: 0.0438571	Sterimol/B1: 2.32775	Sterimol/B2: 3.57653	Sterimol/B3: 3.68641
Sterimol/B4: 7.76317	Sterimol/L: 16.3128

Surface and Volume Properties
Accessible surface: 563.943	Positive charged surface: 325.779	Negative charged surface: 232.255	Volume: 289.875
Hydrophobic surface: 514.338	Hydrophilic surface: 49.605

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.