MMsINC Database Search


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MMsINC code: MMs01326396

Type: Neutral
Formula: C₂₀H₂₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)CCn1c2c(nc1CCCC)cccc2

InChI:

InChI=1/C20H21FN2O/c1-2-3-8-20-22-17-6-4-5-7-18(17)23(20)14-13-19(24)15-9-11-16(21)12-10-15/h4-7,9-12H,2-3,8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48 kcal/mol

Physical Properties
Molecular Weight: 324.399 g/mol	logS: -5.19924	SlogP: 5.05737	Reactive groups: 0

Topological Properties
Globularity: 0.13853	Sterimol/B1: 2.39782	Sterimol/B2: 3.42381	Sterimol/B3: 4.94018
Sterimol/B4: 10.1104	Sterimol/L: 15.3255

Surface and Volume Properties
Accessible surface: 589	Positive charged surface: 345.981	Negative charged surface: 243.019	Volume: 324.75
Hydrophobic surface: 511.296	Hydrophilic surface: 77.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.