MMsINC Database Search


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MMsINC code: MMs02961386

Type: Neutral
Formula: C₂₄H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)Nc2cc(ccc2)C)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C24H25FN2O3/c1-4-30-24(29)21-15-22(18-8-10-19(25)11-9-18)27(17(21)3)13-12-23(28)26-20-7-5-6-16(2)14-20/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4369 kcal/mol

Physical Properties
Molecular Weight: 408.473 g/mol	logS: -5.78687	SlogP: 5.38294	Reactive groups: 0

Topological Properties
Globularity: 0.034494	Sterimol/B1: 2.56298	Sterimol/B2: 3.24081	Sterimol/B3: 4.60881
Sterimol/B4: 9.26102	Sterimol/L: 20.5953

Surface and Volume Properties
Accessible surface: 716.884	Positive charged surface: 422.694	Negative charged surface: 294.191	Volume: 397.875
Hydrophobic surface: 612.712	Hydrophilic surface: 104.172

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.