MMsINC Database Search


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MMsINC code: MMs01966639

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C)c1ccccc1-c1cncnc1-c1ccc(OCc2ccc(cc2)C=C)cc1O

InChI:

InChI=1/C26H22N2O3/c1-3-18-8-10-19(11-9-18)16-31-20-12-13-22(24(29)14-20)26-23(15-27-17-28-26)21-6-4-5-7-25(21)30-2/h3-15,17,29H,1,16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.269 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.7127	SlogP: 6.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0932313	Sterimol/B1: 2.35178	Sterimol/B2: 4.50681	Sterimol/B3: 6.98065
Sterimol/B4: 7.06644	Sterimol/L: 19.6883

Surface and Volume Properties
Accessible surface: 688.95	Positive charged surface: 441.96	Negative charged surface: 243.397	Volume: 402.5
Hydrophobic surface: 548.575	Hydrophilic surface: 140.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.