MMsINC Database Search


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MMsINC code: MMs03771019

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C26H21N3O/c1-17-8-9-18(2)22(14-17)23-15-25(29-26(28)24(23)16-27)19-10-12-21(13-11-19)30-20-6-4-3-5-7-20/h3-15H,1-2H3,(H2,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.493 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -8.06192	SlogP: 6.27862	Reactive groups: 0

Topological Properties
Globularity: 0.0951018	Sterimol/B1: 2.34739	Sterimol/B2: 2.45071	Sterimol/B3: 6.7028
Sterimol/B4: 9.59743	Sterimol/L: 17.9637

Surface and Volume Properties
Accessible surface: 691.826	Positive charged surface: 384.351	Negative charged surface: 300.471	Volume: 393.625
Hydrophobic surface: 558.987	Hydrophilic surface: 132.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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.