MMsINC Database Search


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MMsINC code: MMs00533387

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCCc1nc2c(n1C)cccc2

InChI:

InChI=1/C18H18FN3O/c1-22-16-6-3-2-5-15(16)21-17(22)7-4-12-20-18(23)13-8-10-14(19)11-9-13/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7205 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.00266	SlogP: 3.43417	Reactive groups: 0

Topological Properties
Globularity: 0.0608568	Sterimol/B1: 2.06953	Sterimol/B2: 2.54577	Sterimol/B3: 5.91642
Sterimol/B4: 5.95199	Sterimol/L: 18.3717

Surface and Volume Properties
Accessible surface: 580.885	Positive charged surface: 353.567	Negative charged surface: 227.318	Volume: 302.375
Hydrophobic surface: 514.028	Hydrophilic surface: 66.857

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.