MMsINC Database Search


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MMsINC code: MMs02272114

Type: Neutral
Formula: C₂₂H₂₅N₂O+

SMILES:

O(C(C)(C)C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C22H24N2O/c1-13-18-12-24(6)10-9-16(18)14(2)21-20(13)17-11-15(25-22(3,4)5)7-8-19(17)23-21/h7-12H,1-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.907 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -5.67722	SlogP: 5.45214	Reactive groups: 0

Topological Properties
Globularity: 0.0257995	Sterimol/B1: 2.11586	Sterimol/B2: 3.57578	Sterimol/B3: 3.61543
Sterimol/B4: 8.02561	Sterimol/L: 17.4527

Surface and Volume Properties
Accessible surface: 593.994	Positive charged surface: 404.06	Negative charged surface: 167.482	Volume: 345
Hydrophobic surface: 468.797	Hydrophilic surface: 125.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.