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MMsINC code: MMs02823400

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H30N2O2/c23-20(21-11-12-22-13-15-24-16-14-22)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(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)=75.1194 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -4.43329	SlogP: 1.3818	Reactive groups: 0

Topological Properties
Globularity: 0.0955222	Sterimol/B1: 2.54784	Sterimol/B2: 3.58157	Sterimol/B3: 4.07684
Sterimol/B4: 9.88621	Sterimol/L: 16.5249

Surface and Volume Properties
Accessible surface: 631.28	Positive charged surface: 506.406	Negative charged surface: 124.874	Volume: 352.625
Hydrophobic surface: 564.322	Hydrophilic surface: 66.958

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

search links for this molecule:

Parent related molecule:

MMs02823399
PUBCHEM-ZINC01844813