MMsINC Database Search


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MMsINC code: MMs01579023

Type: Neutral
Formula: C₂₆H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C26H22N2O/c1-2-20-13-15-21(16-14-20)25(29)18-17-23-19-28(24-11-7-4-8-12-24)27-26(23)22-9-5-3-6-10-22/h3-19H,2H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.455 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -7.50174	SlogP: 5.99777	Reactive groups: 1

Topological Properties
Globularity: 0.015758	Sterimol/B1: 2.03371	Sterimol/B2: 3.571	Sterimol/B3: 6.99796
Sterimol/B4: 8.19106	Sterimol/L: 17.8611

Surface and Volume Properties
Accessible surface: 694.99	Positive charged surface: 356.899	Negative charged surface: 338.091	Volume: 390.5
Hydrophobic surface: 608.854	Hydrophilic surface: 86.136

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.