MMsINC Database Search


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MMsINC code: MMs01716813

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(cc1)CNc1cc(nc2c1cc(OC)cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0145 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.19653	SlogP: 4.56942	Reactive groups: 0

Topological Properties
Globularity: 0.0617947	Sterimol/B1: 1.969	Sterimol/B2: 3.619	Sterimol/B3: 3.62059
Sterimol/B4: 10.8551	Sterimol/L: 14.4109

Surface and Volume Properties
Accessible surface: 554.67	Positive charged surface: 340.202	Negative charged surface: 208.875	Volume: 287.5
Hydrophobic surface: 516.994	Hydrophilic surface: 37.676

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.