MMsINC Database Search


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MMsINC code: MMs01162131

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccc(F)cc1

InChI:

InChI=1/C22H21F2N3O/c1-15-10-12-26(13-11-15)22(28)21-14-20(18-4-2-3-5-19(18)24)25-27(21)17-8-6-16(23)7-9-17/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4432 kcal/mol

Physical Properties
Molecular Weight: 381.426 g/mol	logS: -5.98636	SlogP: 4.6896	Reactive groups: 0

Topological Properties
Globularity: 0.0724298	Sterimol/B1: 2.2929	Sterimol/B2: 3.77135	Sterimol/B3: 5.04272
Sterimol/B4: 10.551	Sterimol/L: 15.6821

Surface and Volume Properties
Accessible surface: 631.304	Positive charged surface: 370.827	Negative charged surface: 260.478	Volume: 353.75
Hydrophobic surface: 571.82	Hydrophilic surface: 59.484

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.