MMsINC Database Search


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MMsINC code: MMs02610891

Type: Neutral
Formula: C₂₁H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC2CCCCC2)c1)-c1ccncc1

InChI:

InChI=1/C21H21FN4/c22-17-8-6-15(7-9-17)19-14-20(24-18-4-2-1-3-5-18)26-21(25-19)16-10-12-23-13-11-16/h6-14,18H,1-5H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.621 kcal/mol

Physical Properties
Molecular Weight: 348.425 g/mol	logS: -5.98428	SlogP: 5.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0424054	Sterimol/B1: 3.35009	Sterimol/B2: 3.6328	Sterimol/B3: 4.98533
Sterimol/B4: 9.62471	Sterimol/L: 16.1107

Surface and Volume Properties
Accessible surface: 605.294	Positive charged surface: 393.653	Negative charged surface: 200.57	Volume: 340.125
Hydrophobic surface: 539.921	Hydrophilic surface: 65.373

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.