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MMsINC code: MMs01253788

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)CCC)c1cc(ccc1)C

InChI:

InChI=1/C20H27NO2/c1-3-12-21(14-18-9-5-4-6-10-18)15-19(22)16-23-20-11-7-8-17(2)13-20/h4-11,13,19,22H,3,12,14-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1965 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.87702	SlogP: 2.49622	Reactive groups: 0

Topological Properties
Globularity: 0.0767569	Sterimol/B1: 2.37453	Sterimol/B2: 2.88008	Sterimol/B3: 5.50014
Sterimol/B4: 8.82896	Sterimol/L: 18.7389

Surface and Volume Properties
Accessible surface: 631.701	Positive charged surface: 428.702	Negative charged surface: 202.999	Volume: 347.25
Hydrophobic surface: 563.475	Hydrophilic surface: 68.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01253787
ENAMINE-ZINC02618344