MMsINC Database Search


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MMsINC code: MMs01136181

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1cc(ccc1)C(CC(=O)N1CCCC1)c1n2c(nc1)C=C(C=C2)C

InChI:

InChI=1/C21H22FN3O/c1-15-7-10-25-19(14-23-20(25)11-15)18(16-5-4-6-17(22)12-16)13-21(26)24-8-2-3-9-24/h4-7,10-12,14,18H,2-3,8-9,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4609 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -3.57239	SlogP: 4.0542	Reactive groups: 0

Topological Properties
Globularity: 0.117248	Sterimol/B1: 2.98418	Sterimol/B2: 3.3456	Sterimol/B3: 4.84811
Sterimol/B4: 8.07583	Sterimol/L: 17.0929

Surface and Volume Properties
Accessible surface: 614.628	Positive charged surface: 399.896	Negative charged surface: 214.731	Volume: 344.25
Hydrophobic surface: 574.338	Hydrophilic surface: 40.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.