MMsINC Database Search


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MMsINC code: MMs03188406

Type: Neutral
Formula: C₂₆H₂₅N₃

SMILES:

n1cc(ccc1)C(c1c2c(n(C)c1C)cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C26H25N3/c1-17-24(20-11-5-7-13-22(20)28(17)3)26(19-10-9-15-27-16-19)25-18(2)29(4)23-14-8-6-12-21(23)25/h5-16,26H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.942 kcal/mol

Physical Properties
Molecular Weight: 379.507 g/mol	logS: -4.56673	SlogP: 6.58044	Reactive groups: 0

Topological Properties
Globularity: 0.455704	Sterimol/B1: 2.75378	Sterimol/B2: 3.04112	Sterimol/B3: 7.95466
Sterimol/B4: 9.61949	Sterimol/L: 13.8578

Surface and Volume Properties
Accessible surface: 615.714	Positive charged surface: 415.501	Negative charged surface: 198.191	Volume: 392.875
Hydrophobic surface: 594.95	Hydrophilic surface: 20.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.