MMsINC Database Search


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MMsINC code: MMs02670469

Type: Neutral
Formula: C₁₈H₂₀FN₃O

SMILES:

Fc1ccccc1NC(=O)N1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C18H20FN3O/c1-14-6-2-5-9-17(14)21-10-12-22(13-11-21)18(23)20-16-8-4-3-7-15(16)19/h2-9H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.685 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -3.64824	SlogP: 3.48822	Reactive groups: 0

Topological Properties
Globularity: 0.0772527	Sterimol/B1: 2.50396	Sterimol/B2: 2.5751	Sterimol/B3: 4.80559
Sterimol/B4: 5.67533	Sterimol/L: 17.614

Surface and Volume Properties
Accessible surface: 554.764	Positive charged surface: 354.238	Negative charged surface: 200.526	Volume: 304.375
Hydrophobic surface: 512.548	Hydrophilic surface: 42.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.