MMsINC Database Search


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MMsINC code: MMs00416181

Type: Neutral
Formula: C₁₇H₁₉N₂O+

SMILES:

O=C(N1CCCc2c1cccc2)C[n+]1cc(ccc1)C

InChI:

InChI=1/C17H19N2O/c1-14-6-4-10-18(12-14)13-17(20)19-11-5-8-15-7-2-3-9-16(15)19/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2156 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -2.43291	SlogP: 2.52829	Reactive groups: 0

Topological Properties
Globularity: 0.110324	Sterimol/B1: 2.28151	Sterimol/B2: 4.8312	Sterimol/B3: 5.19763
Sterimol/B4: 6.11134	Sterimol/L: 14.3706

Surface and Volume Properties
Accessible surface: 511.873	Positive charged surface: 353.498	Negative charged surface: 158.375	Volume: 273.25
Hydrophobic surface: 468.961	Hydrophilic surface: 42.912

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.