MMsINC Database Search


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MMsINC code: MMs03160582

Type: Neutral
Formula: C₂₀H₃₀FN₃O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CCC(=O)NCCCOC(C)C

InChI:

InChI=1/C20H30FN3O3/c1-16(2)27-15-5-10-22-19(25)8-9-20(26)24-13-11-23(12-14-24)18-7-4-3-6-17(18)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.147 kcal/mol

Physical Properties
Molecular Weight: 379.476 g/mol	logS: -2.75793	SlogP: 2.1858	Reactive groups: 0

Topological Properties
Globularity: 0.0274535	Sterimol/B1: 2.38138	Sterimol/B2: 4.31457	Sterimol/B3: 4.42237
Sterimol/B4: 4.61667	Sterimol/L: 23.7131

Surface and Volume Properties
Accessible surface: 720.823	Positive charged surface: 527.015	Negative charged surface: 193.808	Volume: 377.625
Hydrophobic surface: 582.858	Hydrophilic surface: 137.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.