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MMsINC code: MMs02908777

Type: Ionized
Formula: C₁₅H₂₄N₃O₂+

SMILES:

O=C(NC(C(=O)NCC[NH+](C)C)C)c1cc(ccc1)C

InChI:

InChI=1/C15H23N3O2/c1-11-6-5-7-13(10-11)15(20)17-12(2)14(19)16-8-9-18(3)4/h5-7,10,12H,8-9H2,1-4H3,(H,16,19)(H,17,20)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.915 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -2.37821	SlogP: -0.62598	Reactive groups: 0

Topological Properties
Globularity: 0.0562842	Sterimol/B1: 2.54037	Sterimol/B2: 4.00403	Sterimol/B3: 4.51854
Sterimol/B4: 5.27732	Sterimol/L: 18.2584

Surface and Volume Properties
Accessible surface: 579.257	Positive charged surface: 427.252	Negative charged surface: 152.005	Volume: 294.375
Hydrophobic surface: 423.573	Hydrophilic surface: 155.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02908776
PUBCHEM-ZINC02668887