MMsINC Database Search


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MMsINC code: MMs00596228

Type: Neutral
Formula: C₂₀H₂₀FN₃

SMILES:

Fc1ccccc1-c1nc(N2CC(CCC2)C)c2c(n1)cccc2

InChI:

InChI=1/C20H20FN3/c1-14-7-6-12-24(13-14)20-16-9-3-5-11-18(16)22-19(23-20)15-8-2-4-10-17(15)21/h2-5,8-11,14H,6-7,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4524 kcal/mol

Physical Properties
Molecular Weight: 321.399 g/mol	logS: -6.30965	SlogP: 4.6722	Reactive groups: 0

Topological Properties
Globularity: 0.113533	Sterimol/B1: 2.43211	Sterimol/B2: 3.74587	Sterimol/B3: 6.06914
Sterimol/B4: 9.14253	Sterimol/L: 14.3166

Surface and Volume Properties
Accessible surface: 564.676	Positive charged surface: 361.362	Negative charged surface: 193.386	Volume: 315.75
Hydrophobic surface: 511.866	Hydrophilic surface: 52.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.