MMsINC Database Search


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MMsINC code: MMs03912241

Type: Neutral
Formula: C₁₆H₁₉N₂O+

SMILES:

O(C)c1cc2n(c3c(c2cc1)cc[n+](c3)C)CCC

InChI:

InChI=1/C16H19N2O/c1-4-8-18-15-10-12(19-3)5-6-13(15)14-7-9-17(2)11-16(14)18/h5-7,9-11H,4,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4028 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -2.60631	SlogP: 3.6632	Reactive groups: 0

Topological Properties
Globularity: 0.0355369	Sterimol/B1: 2.03059	Sterimol/B2: 2.42373	Sterimol/B3: 3.098
Sterimol/B4: 9.42947	Sterimol/L: 14.8813

Surface and Volume Properties
Accessible surface: 500.014	Positive charged surface: 384.309	Negative charged surface: 105.829	Volume: 264.75
Hydrophobic surface: 415.112	Hydrophilic surface: 84.902

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.