MMsINC Database Search


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MMsINC code: MMs01259839

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.402 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.70403	SlogP: 3.8394	Reactive groups: 0

Topological Properties
Globularity: 0.0141652	Sterimol/B1: 2.45396	Sterimol/B2: 3.87242	Sterimol/B3: 6.53706
Sterimol/B4: 9.66385	Sterimol/L: 18.3594

Surface and Volume Properties
Accessible surface: 715.287	Positive charged surface: 462.148	Negative charged surface: 241.391	Volume: 381.75
Hydrophobic surface: 568.317	Hydrophilic surface: 146.97

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.