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MMsINC code: MMs02387376

Type: Ionized
Formula: C₂₀H₃₄N₃O₃+

SMILES:

O(CCC[NH+]1CCN(CC1)C(OCC)=O)c1cc(N(CC)CC)ccc1

InChI:

InChI=1/C20H33N3O3/c1-4-22(5-2)18-9-7-10-19(17-18)26-16-8-11-21-12-14-23(15-13-21)20(24)25-6-3/h7,9-10,17H,4-6,8,11-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7473 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -2.71181	SlogP: 1.6587	Reactive groups: 0

Topological Properties
Globularity: 0.0311371	Sterimol/B1: 3.40638	Sterimol/B2: 4.10079	Sterimol/B3: 4.22217
Sterimol/B4: 5.73483	Sterimol/L: 22.4067

Surface and Volume Properties
Accessible surface: 722.457	Positive charged surface: 572.957	Negative charged surface: 149.5	Volume: 388.25
Hydrophobic surface: 581.169	Hydrophilic surface: 141.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02387375
NCID-ZINC04429335