MMsINC Database Search


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MMsINC code: MMs03240513

Type: Neutral
Formula: C₂₆H₂₃N₂O₂+

SMILES:

O(C(=O)c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1nc(ccc1)C)CC

InChI:

InChI=1/C26H23N2O2/c1-3-30-26(29)24-18-22(20-12-6-4-7-13-20)17-23(21-14-8-5-9-15-21)28(24)25-16-10-11-19(2)27-25/h4-18H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.256 kcal/mol

Physical Properties
Molecular Weight: 395.482 g/mol	logS: -6.87015	SlogP: 5.17742	Reactive groups: 0

Topological Properties
Globularity: 0.0700805	Sterimol/B1: 2.45326	Sterimol/B2: 3.7132	Sterimol/B3: 4.24675
Sterimol/B4: 10.4829	Sterimol/L: 16.1888

Surface and Volume Properties
Accessible surface: 640.073	Positive charged surface: 368.064	Negative charged surface: 258.646	Volume: 394.625
Hydrophobic surface: 573.65	Hydrophilic surface: 66.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.