MMsINC Database Search


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MMsINC code: MMs02088137

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C22H21FN4O/c23-18-8-6-16(7-9-18)14-22(28)24-19-5-3-4-17(15-19)20-10-11-21(26-25-20)27-12-1-2-13-27/h3-11,15H,1-2,12-14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.18 kcal/mol

Physical Properties
Molecular Weight: 376.435 g/mol	logS: -5.63223	SlogP: 4.06407	Reactive groups: 0

Topological Properties
Globularity: 0.0462538	Sterimol/B1: 2.55078	Sterimol/B2: 3.63623	Sterimol/B3: 3.72889
Sterimol/B4: 11.0414	Sterimol/L: 16.5072

Surface and Volume Properties
Accessible surface: 663.761	Positive charged surface: 406.941	Negative charged surface: 251.413	Volume: 359
Hydrophobic surface: 566.91	Hydrophilic surface: 96.851

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.