MMsINC Database Search


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MMsINC code: MMs01177988

Type: Neutral
Formula: C₂₂H₂₅FN₄O₂

SMILES:

Fc1cc(ccc1)-c1nc(OCC)nn1-c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C22H25FN4O2/c1-3-5-6-10-20(28)24-18-11-13-19(14-12-18)27-21(25-22(26-27)29-4-2)16-8-7-9-17(23)15-16/h7-9,11-15H,3-6,10H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.378 kcal/mol

Physical Properties
Molecular Weight: 396.466 g/mol	logS: -7.6181	SlogP: 4.9909	Reactive groups: 0

Topological Properties
Globularity: 0.042851	Sterimol/B1: 2.57405	Sterimol/B2: 4.41845	Sterimol/B3: 5.1314
Sterimol/B4: 7.18064	Sterimol/L: 22.3489

Surface and Volume Properties
Accessible surface: 722.841	Positive charged surface: 472.763	Negative charged surface: 250.078	Volume: 383.625
Hydrophobic surface: 587.038	Hydrophilic surface: 135.803

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.