MMsINC Database Search


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MMsINC code: MMs00526934

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1cc(C#N)c(cc1Oc1ccc(cc1C)-c1ccc(cc1)C)C#N

InChI:

InChI=1/C26H23N3O2/c1-18-3-5-20(6-4-18)21-7-8-25(19(2)13-21)31-26-15-23(17-28)22(16-27)14-24(26)29-9-11-30-12-10-29/h3-8,13-15H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.143 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -7.14911	SlogP: 5.34271	Reactive groups: 0

Topological Properties
Globularity: 0.158004	Sterimol/B1: 3.21724	Sterimol/B2: 5.96616	Sterimol/B3: 6.62857
Sterimol/B4: 6.83677	Sterimol/L: 17.9343

Surface and Volume Properties
Accessible surface: 701.478	Positive charged surface: 417.462	Negative charged surface: 273.521	Volume: 409.5
Hydrophobic surface: 534.234	Hydrophilic surface: 167.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.