MMsINC Database Search


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MMsINC code: MMs03303392

Type: Neutral
Formula: C₁₈H₁₇FN₂

SMILES:

Fc1ccc(cc1)\C=C\c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H17FN2/c1-2-13-21-17-6-4-3-5-16(17)20-18(21)12-9-14-7-10-15(19)11-8-14/h3-12H,2,13H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1725 kcal/mol

Physical Properties
Molecular Weight: 280.346 g/mol	logS: -4.60165	SlogP: 5.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0223952	Sterimol/B1: 2.03665	Sterimol/B2: 2.42529	Sterimol/B3: 3.12863
Sterimol/B4: 9.28109	Sterimol/L: 16.2957

Surface and Volume Properties
Accessible surface: 536.969	Positive charged surface: 297.539	Negative charged surface: 239.43	Volume: 284.75
Hydrophobic surface: 494.855	Hydrophilic surface: 42.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.