MMsINC Database Search


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MMsINC code: MMs02088149

Type: Neutral
Formula: C₂₁H₁₉FN₄O

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C21H19FN4O/c22-18-9-2-1-8-17(18)21(27)23-16-7-5-6-15(14-16)19-10-11-20(25-24-19)26-12-3-4-13-26/h1-2,5-11,14H,3-4,12-13H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.669 kcal/mol

Physical Properties
Molecular Weight: 362.408 g/mol	logS: -5.57076	SlogP: 4.1352	Reactive groups: 0

Topological Properties
Globularity: 0.019824	Sterimol/B1: 2.79108	Sterimol/B2: 3.59811	Sterimol/B3: 4.36374
Sterimol/B4: 7.82995	Sterimol/L: 18.2685

Surface and Volume Properties
Accessible surface: 620.764	Positive charged surface: 368.066	Negative charged surface: 248.511	Volume: 344.25
Hydrophobic surface: 531.304	Hydrophilic surface: 89.46

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.