MMsINC Database Search


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MMsINC code: MMs01164842

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C26H24N2O3/c1-3-31-22-11-4-18(5-12-22)23-13-8-20(25-17-27-15-14-24(23)25)16-28-26(29)19-6-9-21(30-2)10-7-19/h4-15,17H,3,16H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.429 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.773	SlogP: 5.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0575284	Sterimol/B1: 3.71266	Sterimol/B2: 3.89459	Sterimol/B3: 5.83185
Sterimol/B4: 7.0231	Sterimol/L: 21.1724

Surface and Volume Properties
Accessible surface: 726.263	Positive charged surface: 473.023	Negative charged surface: 239.727	Volume: 409.875
Hydrophobic surface: 623.387	Hydrophilic surface: 102.876

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.