MMsINC Database Search


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MMsINC code: MMs03302706

Type: Neutral
Formula: C₁₉H₁₇FN₂O

SMILES:

Fc1ccccc1-c1nc2c(cc(N3CCCC3)cc2)c(O)c1

InChI:

InChI=1/C19H17FN2O/c20-16-6-2-1-5-14(16)18-12-19(23)15-11-13(7-8-17(15)21-18)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.189 kcal/mol

Physical Properties
Molecular Weight: 308.356 g/mol	logS: -4.78142	SlogP: 4.3467	Reactive groups: 0

Topological Properties
Globularity: 0.018632	Sterimol/B1: 2.91747	Sterimol/B2: 3.20951	Sterimol/B3: 4.04977
Sterimol/B4: 4.99912	Sterimol/L: 17.2418

Surface and Volume Properties
Accessible surface: 538.359	Positive charged surface: 328.066	Negative charged surface: 199.478	Volume: 293.125
Hydrophobic surface: 459.364	Hydrophilic surface: 78.995

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.