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MMsINC code: MMs01666082

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(CCC[NH2+]C(C(=O)Nc1ccc(cc1)C)C)C=C

InChI:

InChI=1/C15H22N2O2/c1-4-19-11-5-10-16-13(3)15(18)17-14-8-6-12(2)7-9-14/h4,6-9,13,16H,1,5,10-11H2,2-3H3,(H,17,18)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2686 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.61626	SlogP: 1.43562	Reactive groups: 1

Topological Properties
Globularity: 0.0241191	Sterimol/B1: 2.67142	Sterimol/B2: 2.77968	Sterimol/B3: 3.55624
Sterimol/B4: 5.98334	Sterimol/L: 20.4336

Surface and Volume Properties
Accessible surface: 583.254	Positive charged surface: 380.858	Negative charged surface: 202.396	Volume: 284.75
Hydrophobic surface: 459.251	Hydrophilic surface: 124.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01666081
ENAMINE-ZINC06509667