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MMsINC code: MMs00484167

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)=51.953 kcal/mol

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

Topological Properties
Globularity: 0.135155	Sterimol/B1: 2.07516	Sterimol/B2: 3.23296	Sterimol/B3: 5.65345
Sterimol/B4: 7.02465	Sterimol/L: 14.5702

Surface and Volume Properties
Accessible surface: 545.824	Positive charged surface: 362.177	Negative charged surface: 183.647	Volume: 294.625
Hydrophobic surface: 334.11	Hydrophilic surface: 211.714

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:

MMs00484166
BACHEM-ZINC02561086