MMsINC Database Search


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MMsINC code: MMs02178639

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1c2cc(\C=C\c3ccccc3)c(NC(=O)C)cc2[nH]c1-c1ccccc1)C

InChI:

InChI=1/C26H22N2O3/c1-17(29)27-22-16-23-21(15-20(22)14-13-18-9-5-3-6-10-18)24(26(30)31-2)25(28-23)19-11-7-4-8-12-19/h3-16,28H,1-2H3,(H,27,29)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.683 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.22187	SlogP: 5.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0212008	Sterimol/B1: 2.39842	Sterimol/B2: 2.71015	Sterimol/B3: 3.58946
Sterimol/B4: 11.2037	Sterimol/L: 19.5514

Surface and Volume Properties
Accessible surface: 716.635	Positive charged surface: 402.41	Negative charged surface: 308.911	Volume: 401.375
Hydrophobic surface: 620.826	Hydrophilic surface: 95.809

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.