MMsINC Database Search


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MMsINC code: MMs01065966

Type: Neutral
Formula: C₂₀H₂₁FN₄O

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)N3CCCCC3)c2-n2cccc2)cc1

InChI:

InChI=1/C20H21FN4O/c1-15-18(20(26)24-13-3-2-4-14-24)19(23-11-5-6-12-23)25(22-15)17-9-7-16(21)8-10-17/h5-12H,2-4,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3318 kcal/mol

Physical Properties
Molecular Weight: 352.413 g/mol	logS: -3.4138	SlogP: 3.73662	Reactive groups: 0

Topological Properties
Globularity: 0.12979	Sterimol/B1: 2.47177	Sterimol/B2: 2.57308	Sterimol/B3: 5.63944
Sterimol/B4: 8.80869	Sterimol/L: 15.8688

Surface and Volume Properties
Accessible surface: 577.18	Positive charged surface: 352.365	Negative charged surface: 224.815	Volume: 339.625
Hydrophobic surface: 529.621	Hydrophilic surface: 47.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.