MMsINC Database Search


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MMsINC code: MMs00871882

Type: Neutral
Formula: C₂₀H₂₂FN₃

SMILES:

Fc1ccccc1-c1nc(N(CCC)CCC)c2c(n1)cccc2

InChI:

InChI=1/C20H22FN3/c1-3-13-24(14-4-2)20-16-10-6-8-12-18(16)22-19(23-20)15-9-5-7-11-17(15)21/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6615 kcal/mol

Physical Properties
Molecular Weight: 323.415 g/mol	logS: -6.41169	SlogP: 5.0623	Reactive groups: 0

Topological Properties
Globularity: 0.301555	Sterimol/B1: 2.42574	Sterimol/B2: 2.48845	Sterimol/B3: 8.31805
Sterimol/B4: 9.77536	Sterimol/L: 13.9399

Surface and Volume Properties
Accessible surface: 595.726	Positive charged surface: 376.576	Negative charged surface: 211.821	Volume: 328.5
Hydrophobic surface: 523.178	Hydrophilic surface: 72.548

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.