MMsINC Database Search


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MMsINC code: MMs02786112

Type: Neutral
Formula: C₂₁H₂₃FN₄O₂

SMILES:

Fc1ccc(cc1)-c1[nH]c2cc(N3CCOCC3)c(N3CCOCC3)cc2n1

InChI:

InChI=1/C21H23FN4O2/c22-16-3-1-15(2-4-16)21-23-17-13-19(25-5-9-27-10-6-25)20(14-18(17)24-21)26-7-11-28-12-8-26/h1-4,13-14H,5-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.74 kcal/mol

Physical Properties
Molecular Weight: 382.439 g/mol	logS: -5.223	SlogP: 3.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0705366	Sterimol/B1: 3.57877	Sterimol/B2: 3.58312	Sterimol/B3: 4.20665
Sterimol/B4: 6.72953	Sterimol/L: 16.596

Surface and Volume Properties
Accessible surface: 622.757	Positive charged surface: 454.101	Negative charged surface: 168.656	Volume: 360.125
Hydrophobic surface: 540.777	Hydrophilic surface: 81.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.