MMsINC Database Search


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MMsINC code: MMs00882388

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nc(NCCCOC)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9479 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -5.56719	SlogP: 3.8843	Reactive groups: 0

Topological Properties
Globularity: 0.0116234	Sterimol/B1: 2.37507	Sterimol/B2: 2.37557	Sterimol/B3: 5.90205
Sterimol/B4: 8.03031	Sterimol/L: 16.1246

Surface and Volume Properties
Accessible surface: 589.076	Positive charged surface: 389.211	Negative charged surface: 187.074	Volume: 302.625
Hydrophobic surface: 532.556	Hydrophilic surface: 56.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.