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MMsINC code: MMs03298829

Type: Ionized
Formula: C₂₀H₂₄N₃O₂+

SMILES:

O=C1N(CC[NH+]2CCCC2)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C20H23N3O2/c24-19-14-7-8-16-17(13-5-1-2-6-15(13)21-16)18(14)20(25)23(19)12-11-22-9-3-4-10-22/h1-2,5-6,14,18,21H,3-4,7-12H2/p+1/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5613 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -2.90802	SlogP: 0.86137	Reactive groups: 0

Topological Properties
Globularity: 0.0344295	Sterimol/B1: 2.54017	Sterimol/B2: 3.23123	Sterimol/B3: 3.39422
Sterimol/B4: 8.79715	Sterimol/L: 17.3437

Surface and Volume Properties
Accessible surface: 592.965	Positive charged surface: 434.625	Negative charged surface: 153.126	Volume: 334.375
Hydrophobic surface: 478.672	Hydrophilic surface: 114.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03298828
PUBCHEM-ZINC05528427