MMsINC Database Search


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MMsINC code: MMs01123580

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CCNC(=O)c1ccoc1

InChI:

InChI=1/C18H20FN3O3/c19-15-3-1-2-4-16(15)21-8-10-22(11-9-21)17(23)5-7-20-18(24)14-6-12-25-13-14/h1-4,6,12-13H,5,7-11H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.467 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -3.24373	SlogP: 1.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0450011	Sterimol/B1: 2.38344	Sterimol/B2: 2.44138	Sterimol/B3: 5.2684
Sterimol/B4: 6.05867	Sterimol/L: 20.1083

Surface and Volume Properties
Accessible surface: 609.422	Positive charged surface: 357.418	Negative charged surface: 252.003	Volume: 320.875
Hydrophobic surface: 508.579	Hydrophilic surface: 100.843

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.