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MMsINC code: MMs00698751

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

OCC[NH2+]C1CCCc2c1[nH]c1c2cc(cc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O/c23-12-11-21-19-8-4-7-16-17-13-15(14-5-2-1-3-6-14)9-10-18(17)22-20(16)19/h1-3,5-6,9-10,13,19,21-23H,4,7-8,11-12H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8597 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.35506	SlogP: 2.86347	Reactive groups: 0

Topological Properties
Globularity: 0.0547766	Sterimol/B1: 3.2724	Sterimol/B2: 4.04541	Sterimol/B3: 4.61471
Sterimol/B4: 5.06841	Sterimol/L: 18.1442

Surface and Volume Properties
Accessible surface: 589.298	Positive charged surface: 412.19	Negative charged surface: 167.955	Volume: 321.5
Hydrophobic surface: 503.918	Hydrophilic surface: 85.38

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00698750
CHEMBRIDGE-ZINC01820906