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MMsINC code: MMs03228122

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O=C(C[NH+]1CCC(CC1)C(=O)N)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-12-17(14-5-3-4-6-15(14)20(12)2)16(22)11-21-9-7-13(8-10-21)18(19)23/h3-6,13H,7-11H2,1-2H3,(H2,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6176 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.64801	SlogP: 0.80882	Reactive groups: 0

Topological Properties
Globularity: 0.0501949	Sterimol/B1: 2.13663	Sterimol/B2: 2.94617	Sterimol/B3: 3.78129
Sterimol/B4: 8.53289	Sterimol/L: 16.5971

Surface and Volume Properties
Accessible surface: 572.297	Positive charged surface: 400.551	Negative charged surface: 166.614	Volume: 320.375
Hydrophobic surface: 426.164	Hydrophilic surface: 146.133

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

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Parent related molecule:

MMs03228121
PUBCHEM-ZINC05249709