MMsINC Database Search


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MMsINC code: MMs02755393

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C26H22N2O2/c1-18-7-4-12-22(15-18)28-26(30)21-11-6-13-23(16-21)27-25(29)17-20-10-5-9-19-8-2-3-14-24(19)20/h2-16H,17H2,1H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.527 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.73813	SlogP: 5.58169	Reactive groups: 0

Topological Properties
Globularity: 0.10383	Sterimol/B1: 3.68756	Sterimol/B2: 3.77981	Sterimol/B3: 6.0252
Sterimol/B4: 8.08001	Sterimol/L: 17.981

Surface and Volume Properties
Accessible surface: 695.105	Positive charged surface: 393.94	Negative charged surface: 293.664	Volume: 392.75
Hydrophobic surface: 625.233	Hydrophilic surface: 69.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.