MMsINC Database Search


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MMsINC code: MMs00109147

Type: Neutral
Formula: C₁₇H₂₁N₂O+

SMILES:

O=C(N(CC)CC)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C17H21N2O/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7058 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -2.45882	SlogP: 2.7708	Reactive groups: 0

Topological Properties
Globularity: 0.0773907	Sterimol/B1: 2.24975	Sterimol/B2: 3.13198	Sterimol/B3: 4.09408
Sterimol/B4: 7.13065	Sterimol/L: 14.548

Surface and Volume Properties
Accessible surface: 526.939	Positive charged surface: 358.196	Negative charged surface: 168.743	Volume: 285.75
Hydrophobic surface: 426.362	Hydrophilic surface: 100.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.