MMsINC Database Search


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MMsINC code: MMs03024820

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8528 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.02672	SlogP: 0.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0676707	Sterimol/B1: 2.44486	Sterimol/B2: 3.62106	Sterimol/B3: 3.80681
Sterimol/B4: 6.61374	Sterimol/L: 17.0128

Surface and Volume Properties
Accessible surface: 533.625	Positive charged surface: 418.182	Negative charged surface: 115.443	Volume: 280.375
Hydrophobic surface: 447.388	Hydrophilic surface: 86.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03024819
PUBCHEM-ZINC03622847