MMsINC Database Search


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MMsINC code: MMs03385979

Type: Neutral
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O(C)c1ccccc1C[n+]1c2c([nH]c1COc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C26H28N2O2/c1-26(2,3)20-13-15-21(16-14-20)30-18-25-27-22-10-6-7-11-23(22)28(25)17-19-9-5-8-12-24(19)29-4/h5-16H,17-18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.401 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -7.16216	SlogP: 5.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0435934	Sterimol/B1: 2.03516	Sterimol/B2: 5.07575	Sterimol/B3: 5.64542
Sterimol/B4: 6.37247	Sterimol/L: 18.3571

Surface and Volume Properties
Accessible surface: 694.773	Positive charged surface: 457.372	Negative charged surface: 237.402	Volume: 414.5
Hydrophobic surface: 582.129	Hydrophilic surface: 112.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.