MMsINC Database Search


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MMsINC code: MMs03385972

Type: Neutral
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCOc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H28N2O2/c1-26(2,3)20-13-15-22(16-14-20)30-19-25-27-23-11-7-8-12-24(23)28(25)17-18-29-21-9-5-4-6-10-21/h4-16H,17-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.044 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -7.1886	SlogP: 5.9437	Reactive groups: 0

Topological Properties
Globularity: 0.0597643	Sterimol/B1: 2.94239	Sterimol/B2: 4.99729	Sterimol/B3: 7.11124
Sterimol/B4: 7.80391	Sterimol/L: 17.5864

Surface and Volume Properties
Accessible surface: 740.226	Positive charged surface: 468.416	Negative charged surface: 271.81	Volume: 415.375
Hydrophobic surface: 623.352	Hydrophilic surface: 116.874

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.