MMsINC Database Search


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MMsINC code: MMs02384240

Type: Ionized
Formula: C₁₅H₂₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C15H25N3O2/c1-4-17(5-2)12-8-9-13(3)16-14-10-6-7-11-15(14)18(19)20/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5838 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.23024	SlogP: 2.1001	Reactive groups: 0

Topological Properties
Globularity: 0.210709	Sterimol/B1: 2.52343	Sterimol/B2: 3.60623	Sterimol/B3: 6.7397
Sterimol/B4: 6.77701	Sterimol/L: 13.3629

Surface and Volume Properties
Accessible surface: 567.352	Positive charged surface: 372.355	Negative charged surface: 194.997	Volume: 297.875
Hydrophobic surface: 420.091	Hydrophilic surface: 147.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02384239
NCID-ZINC04366357