MMsINC Database Search


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MMsINC code: MMs01137953

Type: Neutral
Formula: C₂₅H₂₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCN(CC1)C(=O)C)-c1cc(ccc1)C

InChI:

InChI=1/C25H26FN3O2/c1-17-5-4-6-22(15-17)29-18(2)23(16-24(29)20-7-9-21(26)10-8-20)25(31)28-13-11-27(12-14-28)19(3)30/h4-10,15-16H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.446 kcal/mol

Physical Properties
Molecular Weight: 419.5 g/mol	logS: -5.28636	SlogP: 4.20454	Reactive groups: 0

Topological Properties
Globularity: 0.0731218	Sterimol/B1: 2.16488	Sterimol/B2: 3.26946	Sterimol/B3: 5.18274
Sterimol/B4: 9.7159	Sterimol/L: 17.7179

Surface and Volume Properties
Accessible surface: 683.845	Positive charged surface: 423.637	Negative charged surface: 260.208	Volume: 406
Hydrophobic surface: 609.743	Hydrophilic surface: 74.102

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.