MMsINC Database Search


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MMsINC code: MMs01170453

Type: Neutral
Formula: C₂₁H₂₁F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCCCC)-c1ccc(F)cc1

InChI:

InChI=1/C21H21F2N3O/c1-2-3-4-13-24-21(27)20-14-19(15-5-7-16(22)8-6-15)25-26(20)18-11-9-17(23)10-12-18/h5-12,14H,2-4,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3068 kcal/mol

Physical Properties
Molecular Weight: 369.415 g/mol	logS: -6.3824	SlogP: 4.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0218681	Sterimol/B1: 2.87288	Sterimol/B2: 2.9836	Sterimol/B3: 5.71766
Sterimol/B4: 9.30573	Sterimol/L: 18.3109

Surface and Volume Properties
Accessible surface: 664.109	Positive charged surface: 382.881	Negative charged surface: 281.228	Volume: 352.75
Hydrophobic surface: 590.551	Hydrophilic surface: 73.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.