MMsINC Database Search


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MMsINC code: MMs00749568

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC[NH2+]CCOC)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C20H27NO2/c1-20(2,17-7-5-4-6-8-17)18-9-11-19(12-10-18)23-16-14-21-13-15-22-3/h4-12,21H,13-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3383 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.46727	SlogP: 2.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0668986	Sterimol/B1: 2.38503	Sterimol/B2: 2.52554	Sterimol/B3: 5.06069
Sterimol/B4: 6.32045	Sterimol/L: 18.0569

Surface and Volume Properties
Accessible surface: 635.215	Positive charged surface: 487.896	Negative charged surface: 147.319	Volume: 346.25
Hydrophobic surface: 573.598	Hydrophilic surface: 61.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00749567
CHEMBRIDGE-ZINC03000792