MMsINC Database Search


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MMsINC code: MMs00095932

Type: Ionized
Formula: C₁₃H₂₁N₃O₂+2

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+]1CCC[NH+](CC1)C

InChI:

InChI=1/C13H19N3O2/c1-14-6-3-7-15(9-8-14)11-12-4-2-5-13(10-12)16(17)18/h2,4-5,10H,3,6-9,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6177 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -2.24628	SlogP: -0.8355	Reactive groups: 0

Topological Properties
Globularity: 0.105281	Sterimol/B1: 2.71158	Sterimol/B2: 3.18506	Sterimol/B3: 3.98825
Sterimol/B4: 5.93177	Sterimol/L: 14.4719

Surface and Volume Properties
Accessible surface: 481.403	Positive charged surface: 340.005	Negative charged surface: 141.398	Volume: 257
Hydrophobic surface: 342.899	Hydrophilic surface: 138.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00095931
ASINEX-ZINC00236608