MMsINC Database Search


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MMsINC code: MMs03008974

Type: Neutral
Formula: C₂₄H₂₁FN₂O₃

SMILES:

Fc1ccccc1CC(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O

InChI:

InChI=1/C24H21FN2O3/c1-2-27-21-10-6-4-8-18(21)19-14-17(11-12-22(19)27)26-23(28)15-30-24(29)13-16-7-3-5-9-20(16)25/h3-12,14H,2,13,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8967 kcal/mol

Physical Properties
Molecular Weight: 404.441 g/mol	logS: -6.47729	SlogP: 4.94427	Reactive groups: 1

Topological Properties
Globularity: 0.0185719	Sterimol/B1: 2.57697	Sterimol/B2: 3.49402	Sterimol/B3: 4.33692
Sterimol/B4: 7.71824	Sterimol/L: 21.5819

Surface and Volume Properties
Accessible surface: 699.898	Positive charged surface: 401.164	Negative charged surface: 287.075	Volume: 381.625
Hydrophobic surface: 595.611	Hydrophilic surface: 104.287

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.