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MMsINC code: MMs00483411

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2817 kcal/mol

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

Topological Properties
Globularity: 0.104606	Sterimol/B1: 2.56204	Sterimol/B2: 2.76194	Sterimol/B3: 5.03503
Sterimol/B4: 7.32611	Sterimol/L: 15.5897

Surface and Volume Properties
Accessible surface: 550.857	Positive charged surface: 378.978	Negative charged surface: 171.879	Volume: 292.375
Hydrophobic surface: 343.243	Hydrophilic surface: 207.614

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:

MMs00483410
BACHEM-ZINC02522626