MMsINC Database Search


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MMsINC code: MMs01092738

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C26H22N2O2/c29-26(23-7-4-8-25(18-23)30-19-22-5-2-1-3-6-22)28-24-11-9-20(10-12-24)17-21-13-15-27-16-14-21/h1-16,18H,17,19H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.248 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -6.03139	SlogP: 5.77007	Reactive groups: 0

Topological Properties
Globularity: 0.0330204	Sterimol/B1: 2.188	Sterimol/B2: 3.49243	Sterimol/B3: 4.22596
Sterimol/B4: 7.46739	Sterimol/L: 22.4238

Surface and Volume Properties
Accessible surface: 716.298	Positive charged surface: 436.762	Negative charged surface: 279.536	Volume: 394.625
Hydrophobic surface: 654.239	Hydrophilic surface: 62.059

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.