MMsINC Database Search


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MMsINC code: MMs03154407

Type: Neutral
Formula: C₂₂H₂₆FN₃O

SMILES:

Fc1ccc(cc1)CNc1ncc(n1CCCC)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H26FN3O/c1-3-5-14-26-21(18-8-12-20(13-9-18)27-4-2)16-25-22(26)24-15-17-6-10-19(23)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8609 kcal/mol

Physical Properties
Molecular Weight: 367.468 g/mol	logS: -6.16116	SlogP: 6.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0393136	Sterimol/B1: 2.4443	Sterimol/B2: 2.65309	Sterimol/B3: 4.73939
Sterimol/B4: 9.15434	Sterimol/L: 20.1913

Surface and Volume Properties
Accessible surface: 684.511	Positive charged surface: 452.091	Negative charged surface: 232.42	Volume: 370.625
Hydrophobic surface: 597.333	Hydrophilic surface: 87.178

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.