MMsINC Database Search


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MMsINC code: MMs00236266

Type: Neutral
Formula: C₁₈H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNc1ncccc1C(=O)NCC1OCCC1

InChI:

InChI=1/C18H20FN3O2/c19-14-7-5-13(6-8-14)11-21-17-16(4-1-9-20-17)18(23)22-12-15-3-2-10-24-15/h1,4-9,15H,2-3,10-12H2,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6264 kcal/mol

Physical Properties
Molecular Weight: 329.375 g/mol	logS: -3.13849	SlogP: 3.008	Reactive groups: 0

Topological Properties
Globularity: 0.0594289	Sterimol/B1: 2.42036	Sterimol/B2: 3.55622	Sterimol/B3: 3.70144
Sterimol/B4: 10.108	Sterimol/L: 15.5938

Surface and Volume Properties
Accessible surface: 608.81	Positive charged surface: 418.686	Negative charged surface: 190.125	Volume: 312.375
Hydrophobic surface: 543.392	Hydrophilic surface: 65.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.