MMsINC Database Search


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MMsINC code: MMs02842954

Type: Neutral
Formula: C₂₂H₃₄N₂O+2

SMILES:

O(CC[N+](Cc1ccccc1)(C)C)CC[N+](Cc1ccccc1)(C)C

InChI:

InChI=1/C22H34N2O/c1-23(2,19-21-11-7-5-8-12-21)15-17-25-18-16-24(3,4)20-22-13-9-6-10-14-22/h5-14H,15-20H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.89 kcal/mol

Physical Properties
Molecular Weight: 342.527 g/mol	logS: -2.804	SlogP: 4.089	Reactive groups: 0

Topological Properties
Globularity: 0.0806862	Sterimol/B1: 3.65118	Sterimol/B2: 3.99119	Sterimol/B3: 4.63203
Sterimol/B4: 5.11844	Sterimol/L: 18.0267

Surface and Volume Properties
Accessible surface: 616.101	Positive charged surface: 464.323	Negative charged surface: 151.779	Volume: 376.5
Hydrophobic surface: 551.382	Hydrophilic surface: 64.719

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.