MMsINC Database Search


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MMsINC code: MMs02149542

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)c2cnn(c2CCC)-c2ccccc2)cc1OC

InChI:

InChI=1/C23H25N3O5/c1-5-9-19-17(14-24-26(19)15-10-7-6-8-11-15)22(27)25-18-13-21(30-3)20(29-2)12-16(18)23(28)31-4/h6-8,10-14H,5,9H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.841 kcal/mol

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -5.02165	SlogP: 3.88087	Reactive groups: 0

Topological Properties
Globularity: 0.0340877	Sterimol/B1: 3.21961	Sterimol/B2: 3.43736	Sterimol/B3: 3.69889
Sterimol/B4: 9.67607	Sterimol/L: 19.6175

Surface and Volume Properties
Accessible surface: 708.889	Positive charged surface: 523.752	Negative charged surface: 185.138	Volume: 401.625
Hydrophobic surface: 603.955	Hydrophilic surface: 104.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.