MMsINC Database Search


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MMsINC code: MMs01889087

Type: Neutral
Formula: C₁₇H₁₈FN₃O₃

SMILES:

Fc1cc(ccc1N1CCCC1)C=C1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C17H18FN3O3/c1-19-15(22)12(16(23)20(2)17(19)24)9-11-5-6-14(13(18)10-11)21-7-3-4-8-21/h5-6,9-10H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1785 kcal/mol

Physical Properties
Molecular Weight: 331.347 g/mol	logS: -3.37389	SlogP: 1.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0469093	Sterimol/B1: 3.2492	Sterimol/B2: 3.30762	Sterimol/B3: 3.73851
Sterimol/B4: 5.82039	Sterimol/L: 16.5815

Surface and Volume Properties
Accessible surface: 558.54	Positive charged surface: 405.571	Negative charged surface: 152.969	Volume: 298.875
Hydrophobic surface: 450.886	Hydrophilic surface: 107.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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.