MMsINC Database Search


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MMsINC code: MMs02961385

Type: Neutral
Formula: C₂₄H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)NCc2ccccc2)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C24H25FN2O3/c1-3-30-24(29)21-15-22(19-9-11-20(25)12-10-19)27(17(21)2)14-13-23(28)26-16-18-7-5-4-6-8-18/h4-12,15H,3,13-14,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0084 kcal/mol

Physical Properties
Molecular Weight: 408.473 g/mol	logS: -5.25699	SlogP: 5.01862	Reactive groups: 0

Topological Properties
Globularity: 0.066858	Sterimol/B1: 2.46577	Sterimol/B2: 3.28125	Sterimol/B3: 5.64314
Sterimol/B4: 9.38994	Sterimol/L: 20.0096

Surface and Volume Properties
Accessible surface: 724.733	Positive charged surface: 433.98	Negative charged surface: 290.753	Volume: 399.5
Hydrophobic surface: 614.372	Hydrophilic surface: 110.361

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.