MMsINC Database Search


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MMsINC code: MMs02640672

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

OCC[NH+](Cc1ccc([N+](=O)[O-])cc1)CCC

InChI:

InChI=1/C12H18N2O3/c1-2-7-13(8-9-15)10-11-3-5-12(6-4-11)14(16)17/h3-6,15H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.881 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.34861	SlogP: 0.6484	Reactive groups: 0

Topological Properties
Globularity: 0.191334	Sterimol/B1: 1.969	Sterimol/B2: 2.77674	Sterimol/B3: 4.75585
Sterimol/B4: 7.35524	Sterimol/L: 12.4259

Surface and Volume Properties
Accessible surface: 471.275	Positive charged surface: 310.778	Negative charged surface: 160.498	Volume: 240.25
Hydrophobic surface: 319.409	Hydrophilic surface: 151.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02640671
PUBCHEM-ZINC00215708