MMsINC Database Search


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MMsINC code: MMs00431306

Type: Neutral
Formula: C₁₉H₁₅FN₂O₂

SMILES:

Fc1ccccc1-c1ocnc1C(=O)Nc1cc2CCCc2cc1

InChI:

InChI=1/C19H15FN2O2/c20-16-7-2-1-6-15(16)18-17(21-11-24-18)19(23)22-14-9-8-12-4-3-5-13(12)10-14/h1-2,6-11H,3-5H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3268 kcal/mol

Physical Properties
Molecular Weight: 322.339 g/mol	logS: -6.3735	SlogP: 4.22164	Reactive groups: 0

Topological Properties
Globularity: 0.0525307	Sterimol/B1: 2.26885	Sterimol/B2: 3.23403	Sterimol/B3: 4.51255
Sterimol/B4: 8.05378	Sterimol/L: 14.4219

Surface and Volume Properties
Accessible surface: 565.031	Positive charged surface: 361.576	Negative charged surface: 203.456	Volume: 297.5
Hydrophobic surface: 475.26	Hydrophilic surface: 89.771

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.