MMsINC Database Search


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MMsINC code: MMs01419231

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O=C(NCCC[NH+](CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H25N3O2/c1-4-19(5-2)12-6-11-17-16(21)14-7-9-15(10-8-14)18-13(3)20/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3577 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.47015	SlogP: 0.6896	Reactive groups: 0

Topological Properties
Globularity: 0.053109	Sterimol/B1: 2.39833	Sterimol/B2: 2.50541	Sterimol/B3: 4.84412
Sterimol/B4: 6.56924	Sterimol/L: 19.5627

Surface and Volume Properties
Accessible surface: 603.51	Positive charged surface: 427.816	Negative charged surface: 175.694	Volume: 311.5
Hydrophobic surface: 448.542	Hydrophilic surface: 154.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01419230
ENAMINE-ZINC03399596