MMsINC Database Search


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MMsINC code: MMs01125368

Type: Neutral
Formula: C₂₃H₂₅FN₄O₂

SMILES:

Fc1ccc(-n2nc(cc2NC(=O)CN(C(=O)CC)CCC)-c2ccccc2)cc1

InChI:

InChI=1/C23H25FN4O2/c1-3-14-27(23(30)4-2)16-22(29)25-21-15-20(17-8-6-5-7-9-17)26-28(21)19-12-10-18(24)11-13-19/h5-13,15H,3-4,14,16H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.718 kcal/mol

Physical Properties
Molecular Weight: 408.477 g/mol	logS: -5.54699	SlogP: 4.2655	Reactive groups: 0

Topological Properties
Globularity: 0.117454	Sterimol/B1: 2.25712	Sterimol/B2: 7.57665	Sterimol/B3: 7.62664
Sterimol/B4: 7.72301	Sterimol/L: 16.1967

Surface and Volume Properties
Accessible surface: 718.853	Positive charged surface: 412.054	Negative charged surface: 306.798	Volume: 397
Hydrophobic surface: 608.363	Hydrophilic surface: 110.49

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.