MMsINC Database Search


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MMsINC code: MMs00710702

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

Oc1cc(C[NH+](CCCC)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H18N2O3/c1-3-4-7-13(2)9-10-8-11(15)5-6-12(10)14(16)17/h5-6,8,15H,3-4,7,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.225 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.70442	SlogP: 1.3816	Reactive groups: 0

Topological Properties
Globularity: 0.0664716	Sterimol/B1: 3.01809	Sterimol/B2: 3.72205	Sterimol/B3: 4.26397
Sterimol/B4: 4.77903	Sterimol/L: 15.2295

Surface and Volume Properties
Accessible surface: 476.254	Positive charged surface: 314.298	Negative charged surface: 161.956	Volume: 240.5
Hydrophobic surface: 316.753	Hydrophilic surface: 159.501

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

search links for this molecule:

Parent related molecule:

MMs00710701
CHEMBRIDGE-ZINC02489830