MMsINC Database Search


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MMsINC code: MMs02610852

Type: Neutral
Formula: C₂₁H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC2CCCCC2)c1)-c1ncccc1

InChI:

InChI=1/C21H21FN4/c22-16-11-9-15(10-12-16)19-14-20(24-17-6-2-1-3-7-17)26-21(25-19)18-8-4-5-13-23-18/h4-5,8-14,17H,1-3,6-7H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1961 kcal/mol

Physical Properties
Molecular Weight: 348.425 g/mol	logS: -5.95308	SlogP: 5.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0401291	Sterimol/B1: 3.45101	Sterimol/B2: 3.54072	Sterimol/B3: 4.59051
Sterimol/B4: 9.84095	Sterimol/L: 16.1644

Surface and Volume Properties
Accessible surface: 613.4	Positive charged surface: 384.525	Negative charged surface: 223.339	Volume: 343.375
Hydrophobic surface: 539.932	Hydrophilic surface: 73.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.