MMsINC Database Search


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MMsINC code: MMs00860190

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1ccc(cc1C)C)CC

InChI:

InChI=1/C23H24N2O4/c1-5-28-22(26)16-8-10-20-17(12-16)21(18(13-24-20)23(27)29-6-2)25-19-9-7-14(3)11-15(19)4/h7-13H,5-6H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.489 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.64601	SlogP: 4.94864	Reactive groups: 0

Topological Properties
Globularity: 0.102307	Sterimol/B1: 4.33837	Sterimol/B2: 4.46182	Sterimol/B3: 4.96932
Sterimol/B4: 7.79149	Sterimol/L: 19.1765

Surface and Volume Properties
Accessible surface: 708.908	Positive charged surface: 478.378	Negative charged surface: 227.647	Volume: 384.5
Hydrophobic surface: 575.338	Hydrophilic surface: 133.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.