MMsINC Database Search


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MMsINC code: MMs01570591

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(cc1)\C=C(\C(=O)Nc1cc(C)c(cc1)C)/C#N

InChI:

InChI=1/C26H22N2O3/c1-17-4-9-21(10-5-17)26(30)31-24-12-7-20(8-13-24)15-22(16-27)25(29)28-23-11-6-18(2)19(3)14-23/h4-15H,1-3H3,(H,28,29)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.619 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.78347	SlogP: 5.37674	Reactive groups: 0

Topological Properties
Globularity: 0.0193484	Sterimol/B1: 2.94984	Sterimol/B2: 3.70171	Sterimol/B3: 4.40026
Sterimol/B4: 4.44662	Sterimol/L: 24.6918

Surface and Volume Properties
Accessible surface: 741.259	Positive charged surface: 408.802	Negative charged surface: 332.457	Volume: 405.25
Hydrophobic surface: 619.93	Hydrophilic surface: 121.329

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.