MMsINC Database Search


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MMsINC code: MMs03575909

Type: Neutral
Formula: C₂₆H₂₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)C(C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H28N2O/c1-19(20-10-6-5-7-11-20)28-24-13-9-8-12-23(24)27-25(28)18-29-22-16-14-21(15-17-22)26(2,3)4/h5-17,19H,18H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.78 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -7.43899	SlogP: 6.3031	Reactive groups: 0

Topological Properties
Globularity: 0.0672622	Sterimol/B1: 2.10866	Sterimol/B2: 4.70245	Sterimol/B3: 6.05909
Sterimol/B4: 7.02327	Sterimol/L: 18.0544

Surface and Volume Properties
Accessible surface: 683.153	Positive charged surface: 431.747	Negative charged surface: 251.407	Volume: 404.5
Hydrophobic surface: 569.787	Hydrophilic surface: 113.366

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

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.