MMsINC Database Search


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MMsINC code: MMs01052250

Type: Ionized
Formula: C₂₀H₃₀N₃O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CCC(CC1)C[NH+]1CCCCC1)C

InChI:

InChI=1/C20H29N3O3/c1-26-19(24)17-7-3-4-8-18(17)21-20(25)23-13-9-16(10-14-23)15-22-11-5-2-6-12-22/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2318 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -2.96029	SlogP: 1.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0496553	Sterimol/B1: 2.3621	Sterimol/B2: 3.48068	Sterimol/B3: 4.01202
Sterimol/B4: 9.5889	Sterimol/L: 18.4155

Surface and Volume Properties
Accessible surface: 654.78	Positive charged surface: 525.282	Negative charged surface: 129.498	Volume: 366
Hydrophobic surface: 581.972	Hydrophilic surface: 72.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01052249
CHEMDIV-ZINC06877146