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MMsINC code: MMs01257652

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC(O)C[NH2+]C1CCCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H27NO2/c22-18(14-21-17-10-3-1-2-4-11-17)15-23-20-13-7-9-16-8-5-6-12-19(16)20/h5-9,12-13,17-18,21-22H,1-4,10-11,14-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4129 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.83951	SlogP: 2.8657	Reactive groups: 0

Topological Properties
Globularity: 0.0393829	Sterimol/B1: 3.02541	Sterimol/B2: 3.21087	Sterimol/B3: 4.41701
Sterimol/B4: 6.82847	Sterimol/L: 18.7571

Surface and Volume Properties
Accessible surface: 603.163	Positive charged surface: 432.041	Negative charged surface: 161.669	Volume: 335.375
Hydrophobic surface: 556.777	Hydrophilic surface: 46.386

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:

MMs01257651
ENAMINE-ZINC02624412