MMsINC Database Search


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MMsINC code: MMs00256926

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Cn1c2c(nc1NCCCO)cccc2

InChI:

InChI=1/C18H18FN3O2/c19-14-8-6-13(7-9-14)17(24)12-22-16-5-2-1-4-15(16)21-18(22)20-10-3-11-23/h1-2,4-9,23H,3,10-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4667 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.49025	SlogP: 3.119	Reactive groups: 0

Topological Properties
Globularity: 0.0837864	Sterimol/B1: 2.52318	Sterimol/B2: 3.62176	Sterimol/B3: 3.82343
Sterimol/B4: 11.079	Sterimol/L: 15.0373

Surface and Volume Properties
Accessible surface: 597.549	Positive charged surface: 359.717	Negative charged surface: 237.832	Volume: 308.75
Hydrophobic surface: 481.522	Hydrophilic surface: 116.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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.