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MMsINC code: MMs00943178

Type: Ionized
Formula: C₂₀H₃₂N₃O₃+

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCC[NH+](CCCC)C

InChI:

InChI=1/C20H31N3O3/c1-4-5-11-22(2)12-10-21-20(25)17-13-19(24)23(15-17)14-16-6-8-18(26-3)9-7-16/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1785 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -2.35291	SlogP: 0.7411	Reactive groups: 0

Topological Properties
Globularity: 0.072307	Sterimol/B1: 2.61898	Sterimol/B2: 3.35667	Sterimol/B3: 5.59516
Sterimol/B4: 7.60025	Sterimol/L: 20.6431

Surface and Volume Properties
Accessible surface: 710.283	Positive charged surface: 558.049	Negative charged surface: 152.234	Volume: 383
Hydrophobic surface: 558.721	Hydrophilic surface: 151.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00943177
CHEMDIV-ZINC04710716