MMsINC Database Search


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MMsINC code: MMs00704401

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccccc1OCCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H15FN2O2/c19-14-6-2-4-8-17(14)23-12-11-20-18(22)16-10-9-13-5-1-3-7-15(13)21-16/h1-10H,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9695 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -4.41217	SlogP: 3.1827	Reactive groups: 0

Topological Properties
Globularity: 0.0421858	Sterimol/B1: 2.98542	Sterimol/B2: 3.05379	Sterimol/B3: 4.1733
Sterimol/B4: 7.47827	Sterimol/L: 16.3843

Surface and Volume Properties
Accessible surface: 572.92	Positive charged surface: 319.754	Negative charged surface: 247.631	Volume: 289.375
Hydrophobic surface: 505.597	Hydrophilic surface: 67.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.