MMsINC Database Search


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MMsINC code: MMs02610287

Type: Neutral
Formula: C₂₅H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCc3c(C2)cccc3)c1)C

InChI:

InChI=1/C25H21FN4/c1-17-28-24(22-12-21(14-27-15-22)19-6-8-23(26)9-7-19)13-25(29-17)30-11-10-18-4-2-3-5-20(18)16-30/h2-9,12-15H,10-11,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.378 kcal/mol

Physical Properties
Molecular Weight: 396.469 g/mol	logS: -6.32887	SlogP: 5.48219	Reactive groups: 0

Topological Properties
Globularity: 0.0165896	Sterimol/B1: 2.01908	Sterimol/B2: 2.5856	Sterimol/B3: 3.84384
Sterimol/B4: 8.83602	Sterimol/L: 21.002

Surface and Volume Properties
Accessible surface: 675.97	Positive charged surface: 403.455	Negative charged surface: 256.302	Volume: 384.25
Hydrophobic surface: 620.141	Hydrophilic surface: 55.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.