MMsINC Database Search


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MMsINC code: MMs00526933

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1cc(C#N)c(cc1Oc1ccc(cc1C)-c1cc(ccc1)C)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.845 kcal/mol

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

Topological Properties
Globularity: 0.197356	Sterimol/B1: 3.07005	Sterimol/B2: 5.01113	Sterimol/B3: 7.03587
Sterimol/B4: 7.22619	Sterimol/L: 16.7757

Surface and Volume Properties
Accessible surface: 693.318	Positive charged surface: 416.451	Negative charged surface: 266.689	Volume: 409
Hydrophobic surface: 525.794	Hydrophilic surface: 167.524

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.