MMsINC Database Search


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MMsINC code: MMs01867073

Type: Neutral
Formula: C₁₈H₂₂FNO

SMILES:

Fc1ccc(cc1)C(CCN)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C18H22FNO/c1-13(2)21-17-9-5-15(6-10-17)18(11-12-20)14-3-7-16(19)8-4-14/h3-10,13,18H,11-12,20H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0375 kcal/mol

Physical Properties
Molecular Weight: 287.378 g/mol	logS: -3.95528	SlogP: 4.0936	Reactive groups: 0

Topological Properties
Globularity: 0.121119	Sterimol/B1: 3.37536	Sterimol/B2: 4.60227	Sterimol/B3: 5.55395
Sterimol/B4: 6.24046	Sterimol/L: 14.3033

Surface and Volume Properties
Accessible surface: 558.579	Positive charged surface: 358.472	Negative charged surface: 200.107	Volume: 295.875
Hydrophobic surface: 442.7	Hydrophilic surface: 115.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01867074
IBS-ZINC02446392