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MMsINC code: MMs00767118

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)NCC[NH+]2CCCCC2)cc1)CC

InChI:

InChI=1/C17H25N3O3/c1-2-23-16(21)14-6-8-15(9-7-14)19-17(22)18-10-13-20-11-4-3-5-12-20/h6-9H,2-5,10-13H2,1H3,(H2,18,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9545 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.76478	SlogP: 1.0536	Reactive groups: 0

Topological Properties
Globularity: 0.0139575	Sterimol/B1: 2.58616	Sterimol/B2: 3.13619	Sterimol/B3: 3.48171
Sterimol/B4: 5.08484	Sterimol/L: 22.3866

Surface and Volume Properties
Accessible surface: 638.727	Positive charged surface: 474.029	Negative charged surface: 164.698	Volume: 326.625
Hydrophobic surface: 488.684	Hydrophilic surface: 150.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00767117
CHEMBRIDGE-ZINC04271701