MMsINC Database Search


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MMsINC code: MMs03484481

Type: Ionized
Formula: C₁₄H₂₂N₃O₄+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H21N3O4/c1-15-6-8-16(9-7-15)10-12(18)11-21-14-5-3-2-4-13(14)17(19)20/h2-5,12,18H,6-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.912 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -1.94318	SlogP: -0.8352	Reactive groups: 0

Topological Properties
Globularity: 0.0314461	Sterimol/B1: 3.16038	Sterimol/B2: 3.44881	Sterimol/B3: 4.20618
Sterimol/B4: 4.70244	Sterimol/L: 17.8389

Surface and Volume Properties
Accessible surface: 554.586	Positive charged surface: 383.695	Negative charged surface: 170.892	Volume: 285.875
Hydrophobic surface: 392.537	Hydrophilic surface: 162.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03484480
PUBCHEM-ZINC06002370