MMsINC Database Search


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MMsINC code: MMs02826779

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1cc2[nH]cc(c2cc1)C[NH+]1CCCCCCC1

InChI:

InChI=1/C16H21N3O2/c20-19(21)14-6-7-15-13(11-17-16(15)10-14)12-18-8-4-2-1-3-5-9-18/h6-7,10-11,17H,1-5,8-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3722 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.78321	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 0.136861	Sterimol/B1: 2.75318	Sterimol/B2: 3.92564	Sterimol/B3: 4.24818
Sterimol/B4: 5.3078	Sterimol/L: 15.1668

Surface and Volume Properties
Accessible surface: 517.695	Positive charged surface: 331.867	Negative charged surface: 182.465	Volume: 286.875
Hydrophobic surface: 381.834	Hydrophilic surface: 135.861

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:

MMs02826778
PUBCHEM-ZINC01852944