MMsINC Database Search


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MMsINC code: MMs03033449

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1c2c(n(c1)CCOC)cccc2)c1ccccc1

InChI:

InChI=1/C26H22N2O2/c1-30-16-15-27-18-19(21-11-5-7-13-24(21)27)17-23-22-12-6-8-14-25(22)28(26(23)29)20-9-3-2-4-10-20/h2-14,17-18H,15-16H2,1H3/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.402 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -6.0371	SlogP: 5.773	Reactive groups: 0

Topological Properties
Globularity: 0.085849	Sterimol/B1: 2.34802	Sterimol/B2: 2.36389	Sterimol/B3: 6.35203
Sterimol/B4: 9.68307	Sterimol/L: 18.5321

Surface and Volume Properties
Accessible surface: 684.127	Positive charged surface: 418.407	Negative charged surface: 261.821	Volume: 391.75
Hydrophobic surface: 634.47	Hydrophilic surface: 49.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.