MMsINC Database Search


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MMsINC code: MMs01727286

Type: Neutral
Formula: C₂₆H₂₈N₃+

SMILES:

[n+]1(c2c(cc(N(C)C)cc2)ccc1\C=C\c1cc(n(c1C)-c1ccccc1)C)C

InChI:

InChI=1/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.656 kcal/mol

Physical Properties
Molecular Weight: 382.531 g/mol	logS: -4.95852	SlogP: 5.66744	Reactive groups: 0

Topological Properties
Globularity: 0.0151376	Sterimol/B1: 2.27717	Sterimol/B2: 3.22698	Sterimol/B3: 3.5075
Sterimol/B4: 6.8965	Sterimol/L: 22.169

Surface and Volume Properties
Accessible surface: 699.746	Positive charged surface: 463.65	Negative charged surface: 231.131	Volume: 409.875
Hydrophobic surface: 658.705	Hydrophilic surface: 41.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.