MMsINC Database Search


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MMsINC code: MMs00580226

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)NC1CCN(CC1)C1CC(=O)N(CC)C1=O

InChI:

InChI=1/C18H22FN3O3/c1-2-22-16(23)11-15(18(22)25)21-9-7-14(8-10-21)20-17(24)12-3-5-13(19)6-4-12/h3-6,14-15H,2,7-11H2,1H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.189 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.08812	SlogP: 1.1673	Reactive groups: 0

Topological Properties
Globularity: 0.0580843	Sterimol/B1: 2.37027	Sterimol/B2: 3.45559	Sterimol/B3: 4.09819
Sterimol/B4: 6.93664	Sterimol/L: 17.812

Surface and Volume Properties
Accessible surface: 584.069	Positive charged surface: 362.818	Negative charged surface: 221.251	Volume: 324.125
Hydrophobic surface: 459.524	Hydrophilic surface: 124.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00580227
CHEMBLOCK-ZINC04785250