MMsINC Database Search


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MMsINC code: MMs03406368

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

O(CCC[n+]1c2c([nH]c1CC(C)(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-21(2,3)16-20-22-18-12-7-8-13-19(18)23(20)14-9-15-24-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4351 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -5.46041	SlogP: 4.77947	Reactive groups: 0

Topological Properties
Globularity: 0.0764166	Sterimol/B1: 3.61574	Sterimol/B2: 3.68397	Sterimol/B3: 3.84464
Sterimol/B4: 8.80764	Sterimol/L: 16.2578

Surface and Volume Properties
Accessible surface: 618.133	Positive charged surface: 395.067	Negative charged surface: 223.066	Volume: 347.5
Hydrophobic surface: 533.634	Hydrophilic surface: 84.499

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.