MMsINC Database Search


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MMsINC code: MMs03790442

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C2=NN(C(=O)CC2)c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H23FN4O2/c1-16-3-2-4-19(15-16)27-21(28)10-9-20(24-27)22(29)26-13-11-25(12-14-26)18-7-5-17(23)6-8-18/h2-8,15H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.37 kcal/mol

Physical Properties
Molecular Weight: 394.45 g/mol	logS: -4.63777	SlogP: 2.96572	Reactive groups: 0

Topological Properties
Globularity: 0.118019	Sterimol/B1: 2.42578	Sterimol/B2: 3.54909	Sterimol/B3: 5.55723
Sterimol/B4: 8.87348	Sterimol/L: 16.9851

Surface and Volume Properties
Accessible surface: 656.713	Positive charged surface: 409.518	Negative charged surface: 247.195	Volume: 372.875
Hydrophobic surface: 577.241	Hydrophilic surface: 79.472

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.