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MMsINC code: MMs00463565

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1C1[NH+](C)C(Cc2c1cccc2)(C)C

InChI:

InChI=1/C18H23N3O3/c1-18(2)10-11-8-6-7-9-12(11)14(21(18)5)13-15(22)19(3)17(24)20(4)16(13)23/h6-9,13-14H,10H2,1-5H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5545 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -2.55198	SlogP: 0.33917	Reactive groups: 0

Topological Properties
Globularity: 0.290149	Sterimol/B1: 2.88755	Sterimol/B2: 3.78667	Sterimol/B3: 6.36493
Sterimol/B4: 7.43838	Sterimol/L: 12.4032

Surface and Volume Properties
Accessible surface: 545.282	Positive charged surface: 397.437	Negative charged surface: 147.846	Volume: 323.625
Hydrophobic surface: 433.044	Hydrophilic surface: 112.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00463564
AURORAFEINCHEMIE-ZINC04029659