MMsINC Database Search


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MMsINC code: MMs03371803

Type: Neutral
Formula: C₂₆H₂₂N₂O

SMILES:

O=C(\C=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C26H22N2O/c1-19-8-12-21(13-9-19)25(29)17-16-23-18-28(24-6-4-3-5-7-24)27-26(23)22-14-10-20(2)11-15-22/h3-18H,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.3 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -7.46044	SlogP: 6.05224	Reactive groups: 1

Topological Properties
Globularity: 0.0115504	Sterimol/B1: 2.31305	Sterimol/B2: 2.76409	Sterimol/B3: 2.78696
Sterimol/B4: 13.8246	Sterimol/L: 17.4565

Surface and Volume Properties
Accessible surface: 708.284	Positive charged surface: 357.751	Negative charged surface: 350.533	Volume: 391.375
Hydrophobic surface: 643.487	Hydrophilic surface: 64.797

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: 1

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Ions/Tautomers related molecules: no related molecules available.