MMsINC Database Search


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MMsINC code: MMs02439069

Type: Ionized
Formula: C₁₅H₂₆N₃O₂+

SMILES:

O=[N+]([O-])c1cc(C)c(cc1NCCC[NH+](CC)CC)C

InChI:

InChI=1/C15H25N3O2/c1-5-17(6-2)9-7-8-16-14-10-12(3)13(4)11-15(14)18(19)20/h10-11,16H,5-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3979 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.6491	SlogP: 1.93834	Reactive groups: 0

Topological Properties
Globularity: 0.0476407	Sterimol/B1: 2.74664	Sterimol/B2: 3.84505	Sterimol/B3: 4.52071
Sterimol/B4: 6.3174	Sterimol/L: 16.36

Surface and Volume Properties
Accessible surface: 568.074	Positive charged surface: 379.229	Negative charged surface: 188.845	Volume: 299.5
Hydrophobic surface: 430.96	Hydrophilic surface: 137.114

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

MMs02439068
NCID-ZINC05085806