MMsINC Database Search


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MMsINC code: MMs00312384

Type: Neutral
Formula: C₂₂H₂₅FN₆O₂

SMILES:

Fc1ccc(N(C(=O)Cn2nc(nn2)-c2ccc(cc2)C)CC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C22H25FN6O2/c1-15-5-7-16(8-6-15)21-25-27-29(26-21)14-20(31)28(13-19(30)24-22(2,3)4)18-11-9-17(23)10-12-18/h5-12H,13-14H2,1-4H3,(H,24,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.063 kcal/mol

Physical Properties
Molecular Weight: 424.48 g/mol	logS: -5.72867	SlogP: 3.00192	Reactive groups: 0

Topological Properties
Globularity: 0.0759044	Sterimol/B1: 3.90506	Sterimol/B2: 4.50575	Sterimol/B3: 4.53896
Sterimol/B4: 8.72795	Sterimol/L: 17.8972

Surface and Volume Properties
Accessible surface: 732.961	Positive charged surface: 430.898	Negative charged surface: 302.063	Volume: 403.75
Hydrophobic surface: 564.364	Hydrophilic surface: 168.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.