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MMsINC code: MMs01354338

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC(O)C[NH+](C)C1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H27NO2/c1-21(17-10-3-2-4-11-17)14-18(22)15-23-20-13-7-9-16-8-5-6-12-19(16)20/h5-9,12-13,17-18,22H,2-4,10-11,14-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7177 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.45524	SlogP: 2.4269	Reactive groups: 0

Topological Properties
Globularity: 0.053025	Sterimol/B1: 2.19231	Sterimol/B2: 2.33529	Sterimol/B3: 5.08699
Sterimol/B4: 7.61272	Sterimol/L: 17.2278

Surface and Volume Properties
Accessible surface: 598.818	Positive charged surface: 436.947	Negative charged surface: 152.127	Volume: 334.875
Hydrophobic surface: 550.856	Hydrophilic surface: 47.962

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:

MMs01354337
ENAMINE-ZINC03293098