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MMsINC code: MMs03228777

Type: Ionized
Formula: C₁₅H₂₄N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])Cc1ccccc1)CC(C)C

InChI:

InChI=1/C15H23N3O2/c1-10(2)8-13(14(17)19)18-15(20)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H2,17,19)(H,18,20)/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2828 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.09743	SlogP: -0.14423	Reactive groups: 0

Topological Properties
Globularity: 0.104605	Sterimol/B1: 2.57353	Sterimol/B2: 2.91995	Sterimol/B3: 5.2226
Sterimol/B4: 6.97388	Sterimol/L: 15.5936

Surface and Volume Properties
Accessible surface: 552.583	Positive charged surface: 379.19	Negative charged surface: 173.394	Volume: 292.25
Hydrophobic surface: 343.931	Hydrophilic surface: 208.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03228776
PUBCHEM-ZINC05260849