MMsINC Database Search


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MMsINC code: MMs02142505

Type: Neutral
Formula: C₁₈H₁₉F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C18H19F2N3O/c19-13-4-9-17(16(20)12-13)22-18(24)21-14-5-7-15(8-6-14)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.896 kcal/mol

Physical Properties
Molecular Weight: 331.366 g/mol	logS: -4.52357	SlogP: 4.5991	Reactive groups: 0

Topological Properties
Globularity: 0.0377086	Sterimol/B1: 2.67397	Sterimol/B2: 3.57421	Sterimol/B3: 3.85439
Sterimol/B4: 4.65563	Sterimol/L: 18.6333

Surface and Volume Properties
Accessible surface: 573.385	Positive charged surface: 362.213	Negative charged surface: 211.172	Volume: 303.625
Hydrophobic surface: 502.403	Hydrophilic surface: 70.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.