MMsINC Database Search


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MMsINC code: MMs01774279

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.567 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.59488	SlogP: 6.30892	Reactive groups: 0

Topological Properties
Globularity: 0.0873533	Sterimol/B1: 2.4575	Sterimol/B2: 3.5827	Sterimol/B3: 5.43432
Sterimol/B4: 13.1836	Sterimol/L: 17.3251

Surface and Volume Properties
Accessible surface: 735.845	Positive charged surface: 477.203	Negative charged surface: 256.061	Volume: 409.25
Hydrophobic surface: 646.279	Hydrophilic surface: 89.566

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.