MMsINC Database Search


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MMsINC code: MMs03684610

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)CC(CC)C

InChI:

InChI=1/C19H22N2O/c1-3-14(2)13-21-17-12-8-7-11-16(17)20-19(21)18(22)15-9-5-4-6-10-15/h4-12,14,18,22H,3,13H2,1-2H3/p+1/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6644 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.29091	SlogP: 3.9451	Reactive groups: 0

Topological Properties
Globularity: 0.202514	Sterimol/B1: 2.29944	Sterimol/B2: 3.99206	Sterimol/B3: 4.09433
Sterimol/B4: 9.83599	Sterimol/L: 13.4628

Surface and Volume Properties
Accessible surface: 541.453	Positive charged surface: 330.259	Negative charged surface: 211.195	Volume: 311.375
Hydrophobic surface: 435.552	Hydrophilic surface: 105.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.