MMsINC Database Search


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MMsINC code: MMs02961380

Type: Neutral
Formula: C₂₄H₂₅FN₂O₄

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)Nc2ccccc2OC)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C24H25FN2O4/c1-4-31-24(29)19-15-21(17-9-11-18(25)12-10-17)27(16(19)2)14-13-23(28)26-20-7-5-6-8-22(20)30-3/h5-12,15H,4,13-14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.886 kcal/mol

Physical Properties
Molecular Weight: 424.472 g/mol	logS: -5.36333	SlogP: 5.08312	Reactive groups: 0

Topological Properties
Globularity: 0.0483151	Sterimol/B1: 3.00519	Sterimol/B2: 3.61778	Sterimol/B3: 4.83712
Sterimol/B4: 9.47156	Sterimol/L: 20.1576

Surface and Volume Properties
Accessible surface: 728.779	Positive charged surface: 461.822	Negative charged surface: 266.957	Volume: 404.5
Hydrophobic surface: 622.266	Hydrophilic surface: 106.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.