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MMsINC code: MMs00801515

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CC[NH+]1CCC(CC1)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C20H25NO/c1-17-11-13-21(14-12-17)15-16-22-20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1537 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -5.00451	SlogP: 3.0472	Reactive groups: 0

Topological Properties
Globularity: 0.213254	Sterimol/B1: 2.93833	Sterimol/B2: 4.35645	Sterimol/B3: 5.82333
Sterimol/B4: 6.06224	Sterimol/L: 13.9125

Surface and Volume Properties
Accessible surface: 530.38	Positive charged surface: 391.691	Negative charged surface: 135.905	Volume: 326
Hydrophobic surface: 492.367	Hydrophilic surface: 38.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00801514
CHEMBRIDGE-ZINC04845183