MMsINC Database Search


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MMsINC code: MMs03642083

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)C1=NN(C(=O)CC1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.373 kcal/mol

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

Topological Properties
Globularity: 0.126806	Sterimol/B1: 2.48364	Sterimol/B2: 3.1852	Sterimol/B3: 5.76531
Sterimol/B4: 8.86557	Sterimol/L: 16.6142

Surface and Volume Properties
Accessible surface: 658.249	Positive charged surface: 417.924	Negative charged surface: 240.325	Volume: 370
Hydrophobic surface: 580.634	Hydrophilic surface: 77.615

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.