MMsINC Database Search


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MMsINC code: MMs02610923

Type: Neutral
Formula: C₂₁H₂₀FN₃

SMILES:

Fc1ccccc1-c1nc(nc(N2CCCCC2)c1)-c1ccccc1

InChI:

InChI=1/C21H20FN3/c22-18-12-6-5-11-17(18)19-15-20(25-13-7-2-8-14-25)24-21(23-19)16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.917 kcal/mol

Physical Properties
Molecular Weight: 333.41 g/mol	logS: -6.65638	SlogP: 4.94	Reactive groups: 0

Topological Properties
Globularity: 0.0289892	Sterimol/B1: 2.53966	Sterimol/B2: 2.8883	Sterimol/B3: 3.38119
Sterimol/B4: 12.1127	Sterimol/L: 14.8984

Surface and Volume Properties
Accessible surface: 585.075	Positive charged surface: 354.217	Negative charged surface: 221.419	Volume: 330
Hydrophobic surface: 548.916	Hydrophilic surface: 36.159

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.