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MMsINC code: MMs03414470

Type: Ionized
Formula: C₁₅H₂₄N₃O₃+

SMILES:

Oc1cc(ccc1NC(=O)C)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C15H23N3O3/c1-4-18(5-2)9-8-16-15(21)12-6-7-13(14(20)10-12)17-11(3)19/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,16,21)(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7688 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -1.90643	SlogP: 0.0051	Reactive groups: 0

Topological Properties
Globularity: 0.0271518	Sterimol/B1: 2.15313	Sterimol/B2: 3.09327	Sterimol/B3: 3.75648
Sterimol/B4: 7.03428	Sterimol/L: 18.3944

Surface and Volume Properties
Accessible surface: 588.318	Positive charged surface: 413.235	Negative charged surface: 175.083	Volume: 302.5
Hydrophobic surface: 395.764	Hydrophilic surface: 192.554

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03414469
PUBCHEM-ZINC05847320