MMsINC Database Search


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MMsINC code: MMs03576509

Type: Neutral
Formula: C₂₈H₃₃N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCOc1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H32N2O2/c1-21-10-14-23(15-11-21)31-19-7-18-30-26-9-6-5-8-25(26)29-27(30)20-32-24-16-12-22(13-17-24)28(2,3)4/h5-6,8-17H,7,18-20H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.874 kcal/mol

Physical Properties
Molecular Weight: 429.584 g/mol	logS: -7.86429	SlogP: 6.64222	Reactive groups: 0

Topological Properties
Globularity: 0.044276	Sterimol/B1: 2.38269	Sterimol/B2: 3.27334	Sterimol/B3: 4.37405
Sterimol/B4: 14.6789	Sterimol/L: 18.8811

Surface and Volume Properties
Accessible surface: 799.337	Positive charged surface: 515.28	Negative charged surface: 284.057	Volume: 451.625
Hydrophobic surface: 684.917	Hydrophilic surface: 114.42

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.