MMsINC Database Search


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MMsINC code: MMs00739101

Type: Ionized
Formula: C₁₂H₁₉N₂O₄+

SMILES:

O(CCCC[NH2+]CCO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H18N2O4/c15-9-8-13-7-1-2-10-18-12-5-3-11(4-6-12)14(16)17/h3-6,13,15H,1-2,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6638 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -2.16904	SlogP: 0.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0183221	Sterimol/B1: 2.56407	Sterimol/B2: 2.9149	Sterimol/B3: 2.9459
Sterimol/B4: 4.83373	Sterimol/L: 18.8087

Surface and Volume Properties
Accessible surface: 523.777	Positive charged surface: 357.594	Negative charged surface: 166.184	Volume: 246.625
Hydrophobic surface: 360.026	Hydrophilic surface: 163.751

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

MMs00739100
CHEMBRIDGE-ZINC02901351