MMsINC Database Search


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MMsINC code: MMs01315957

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1c2c(nc(C)c1C)cccc2)C(C)(C)C

InChI:

InChI=1/C25H28N2O4/c1-15-16(2)26-19-10-8-7-9-18(19)23(15)24(29)31-14-22(28)27-20-13-17(25(3,4)5)11-12-21(20)30-6/h7-13H,14H2,1-6H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.039 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -6.8954	SlogP: 4.95324	Reactive groups: 0

Topological Properties
Globularity: 0.114843	Sterimol/B1: 2.35947	Sterimol/B2: 4.18443	Sterimol/B3: 7.66611
Sterimol/B4: 7.9472	Sterimol/L: 17.0951

Surface and Volume Properties
Accessible surface: 738.534	Positive charged surface: 482.412	Negative charged surface: 251.361	Volume: 415.375
Hydrophobic surface: 592.955	Hydrophilic surface: 145.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.