MMsINC Database Search


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MMsINC code: MMs02339940

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O=C(NC(=O)C[NH+](CC(C)C)CC(C)C)c1ccccc1

InChI:

InChI=1/C17H26N2O2/c1-13(2)10-19(11-14(3)4)12-16(20)18-17(21)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8563 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.25332	SlogP: 1.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0785064	Sterimol/B1: 2.49853	Sterimol/B2: 3.07965	Sterimol/B3: 4.7437
Sterimol/B4: 7.9826	Sterimol/L: 15.9203

Surface and Volume Properties
Accessible surface: 589.888	Positive charged surface: 397.781	Negative charged surface: 192.107	Volume: 319.875
Hydrophobic surface: 447.723	Hydrophilic surface: 142.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02339939
NCID-ZINC01713441