MMsINC Database Search


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MMsINC code: MMs03476596

Type: Neutral
Formula: C₂₆H₂₄N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n(c2[n+](c1)c(c([nH]2)-c1ccccc1)-c1ccccc1)C
CO

InChI:

InChI=1/C26H23N3O2/c1-31-22-14-12-19(13-15-22)23-18-29-25(21-10-6-3-7-11-21)24(20-8-4-2-5-9-20)27-26(29)28(23)16-17-30/h2-15,18,30H,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.28 kcal/mol

Physical Properties
Molecular Weight: 410.497 g/mol	logS: -7.57899	SlogP: 4.8232	Reactive groups: 0

Topological Properties
Globularity: 0.0425573	Sterimol/B1: 2.83801	Sterimol/B2: 3.82425	Sterimol/B3: 4.70327
Sterimol/B4: 8.36773	Sterimol/L: 19.5044

Surface and Volume Properties
Accessible surface: 703.583	Positive charged surface: 476.056	Negative charged surface: 227.527	Volume: 408.125
Hydrophobic surface: 578.193	Hydrophilic surface: 125.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.