MMsINC Database Search


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MMsINC code: MMs01980505

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(CC(O)Cn1nc(C)c(C(=O)C)c1C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H24N2O4/c1-15-22(17(3)26)16(2)25(24-15)13-20(27)14-29-21-11-9-19(10-12-21)23(28)18-7-5-4-6-8-18/h4-12,20,27H,13-14H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.813 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -4.36897	SlogP: 3.63984	Reactive groups: 0

Topological Properties
Globularity: 0.0399088	Sterimol/B1: 2.41978	Sterimol/B2: 2.94365	Sterimol/B3: 5.66595
Sterimol/B4: 5.94622	Sterimol/L: 21.4998

Surface and Volume Properties
Accessible surface: 700.952	Positive charged surface: 402.005	Negative charged surface: 298.946	Volume: 385
Hydrophobic surface: 569.979	Hydrophilic surface: 130.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.