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MMsINC code: MMs03192847

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

O1CCCC1CNC(=O)C1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C20H30N2O2/c1-2-16-5-7-17(8-6-16)15-22-11-9-18(10-12-22)20(23)21-14-19-4-3-13-24-19/h5-8,18-19H,2-4,9-15H2,1H3,(H,21,23)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0206 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -3.39753	SlogP: 1.60547	Reactive groups: 0

Topological Properties
Globularity: 0.0521751	Sterimol/B1: 3.11786	Sterimol/B2: 3.39915	Sterimol/B3: 4.1913
Sterimol/B4: 7.35874	Sterimol/L: 19.2831

Surface and Volume Properties
Accessible surface: 651.929	Positive charged surface: 508.713	Negative charged surface: 143.216	Volume: 353.625
Hydrophobic surface: 557.442	Hydrophilic surface: 94.487

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:

MMs03192846
PUBCHEM-ZINC05045696