MMsINC Database Search


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MMsINC code: MMs00285708

Type: Ionized
Formula: C₁₆H₂₆N₃O₃+

SMILES:

O=C(NC(CCC[NH+](CC)CC)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H25N3O3/c1-4-18(5-2)12-6-7-13(3)17-16(20)14-8-10-15(11-9-14)19(21)22/h8-11,13H,4-7,12H2,1-3H3,(H,17,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3384 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.57991	SlogP: 1.418	Reactive groups: 0

Topological Properties
Globularity: 0.0861076	Sterimol/B1: 3.13856	Sterimol/B2: 4.57603	Sterimol/B3: 5.5472
Sterimol/B4: 6.23467	Sterimol/L: 17.3859

Surface and Volume Properties
Accessible surface: 607.053	Positive charged surface: 383.097	Negative charged surface: 223.956	Volume: 318.625
Hydrophobic surface: 413.743	Hydrophilic surface: 193.31

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

MMs00285707
ASINEX-ZINC03093079