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MMsINC code: MMs02840412

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O(C(C[NH+]1CCCCC1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H23NO2/c22-20(18-12-6-2-7-13-18)23-19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,19H,3,8-9,14-16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9622 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -4.16216	SlogP: 2.749	Reactive groups: 0

Topological Properties
Globularity: 0.211414	Sterimol/B1: 2.23467	Sterimol/B2: 3.51244	Sterimol/B3: 4.31499
Sterimol/B4: 10.8673	Sterimol/L: 12.5919

Surface and Volume Properties
Accessible surface: 595.209	Positive charged surface: 391.749	Negative charged surface: 203.459	Volume: 330.25
Hydrophobic surface: 556.16	Hydrophilic surface: 39.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02840411
PUBCHEM-ZINC01997812