MMsINC Database Search


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MMsINC code: MMs01160598

Type: Neutral
Formula: C₂₄H₂₄FN₃O₂

SMILES:

Fc1ccccc1-n1c(cc(C(=O)N2CCC(CC2)C(=O)N)c1C)-c1ccccc1

InChI:

InChI=1/C24H24FN3O2/c1-16-19(24(30)27-13-11-18(12-14-27)23(26)29)15-22(17-7-3-2-4-8-17)28(16)21-10-6-5-9-20(21)25/h2-10,15,18H,11-14H2,1H3,(H2,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.522 kcal/mol

Physical Properties
Molecular Weight: 405.473 g/mol	logS: -5.17708	SlogP: 3.92932	Reactive groups: 0

Topological Properties
Globularity: 0.105598	Sterimol/B1: 1.969	Sterimol/B2: 3.62973	Sterimol/B3: 5.21947
Sterimol/B4: 9.44943	Sterimol/L: 16.5795

Surface and Volume Properties
Accessible surface: 656.568	Positive charged surface: 397.162	Negative charged surface: 259.406	Volume: 385.875
Hydrophobic surface: 526.577	Hydrophilic surface: 129.991

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.