MMsINC Database Search


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MMsINC code: MMs03391105

Type: Ionized
Formula: C₁₆H₂₅N₄O₃+

SMILES:

O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C16H24N4O3/c21-16(13-19-11-2-1-3-12-19)18-10-4-9-17-14-5-7-15(8-6-14)20(22)23/h5-8,17H,1-4,9-13H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.847 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -2.97356	SlogP: 0.5818	Reactive groups: 0

Topological Properties
Globularity: 0.0303534	Sterimol/B1: 2.3783	Sterimol/B2: 2.68206	Sterimol/B3: 4.25079
Sterimol/B4: 4.84013	Sterimol/L: 21.4437

Surface and Volume Properties
Accessible surface: 624.312	Positive charged surface: 430.748	Negative charged surface: 193.564	Volume: 319.75
Hydrophobic surface: 455.898	Hydrophilic surface: 168.414

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

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Parent related molecule:

MMs03391104
PUBCHEM-ZINC05799427