MMsINC Database Search


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MMsINC code: MMs00799343

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

O(CCCC[NH+]1CCN(CC1)C)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C22H30N2O/c1-23-14-16-24(17-15-23)13-5-6-18-25-22-11-9-21(10-12-22)19-20-7-3-2-4-8-20/h2-4,7-12H,5-6,13-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0866 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -3.87541	SlogP: 2.26667	Reactive groups: 0

Topological Properties
Globularity: 0.0400974	Sterimol/B1: 3.59743	Sterimol/B2: 3.61442	Sterimol/B3: 4.48519
Sterimol/B4: 6.22281	Sterimol/L: 21.6182

Surface and Volume Properties
Accessible surface: 693.213	Positive charged surface: 535.216	Negative charged surface: 157.997	Volume: 378
Hydrophobic surface: 663.377	Hydrophilic surface: 29.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00799342
CHEMBRIDGE-ZINC04842072