MMsINC Database Search


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MMsINC code: MMs00852442

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H15FN2O/c18-15-7-5-14(6-8-15)17(21)19-10-12-20-11-9-13-3-1-2-4-16(13)20/h1-9,11H,10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7551 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -3.80424	SlogP: 3.4768	Reactive groups: 0

Topological Properties
Globularity: 0.061079	Sterimol/B1: 3.04765	Sterimol/B2: 3.81845	Sterimol/B3: 3.82309
Sterimol/B4: 6.30275	Sterimol/L: 17.0838

Surface and Volume Properties
Accessible surface: 529.213	Positive charged surface: 278.182	Negative charged surface: 245.187	Volume: 274.25
Hydrophobic surface: 469.318	Hydrophilic surface: 59.895

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.