MMsINC Database Search


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MMsINC code: MMs01272926

Type: Neutral
Formula: C₂₃H₂₉FN₂O₄

SMILES:

Fc1cc(C(=O)C=2C=C(C(=O)NCCC(C)C)C(=O)N(C=2)CCC(C)C)c(O)cc1

InChI:

InChI=1/C23H29FN2O4/c1-14(2)7-9-25-22(29)19-11-16(13-26(23(19)30)10-8-15(3)4)21(28)18-12-17(24)5-6-20(18)27/h5-6,11-15,27H,7-10H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1415 kcal/mol

Physical Properties
Molecular Weight: 416.493 g/mol	logS: -5.92722	SlogP: 3.5749	Reactive groups: 1

Topological Properties
Globularity: 0.0870805	Sterimol/B1: 3.22499	Sterimol/B2: 4.33966	Sterimol/B3: 7.82033
Sterimol/B4: 8.70409	Sterimol/L: 16.2263

Surface and Volume Properties
Accessible surface: 734.836	Positive charged surface: 466.69	Negative charged surface: 268.147	Volume: 405.5
Hydrophobic surface: 521.08	Hydrophilic surface: 213.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.