MMsINC Database Search


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MMsINC code: MMs02877779

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=C(N(CC)CC)c1ccc[n+]([O-])c1

InChI:

InChI=1/C10H14N2O2/c1-3-11(4-2)10(13)9-6-5-7-12(14)8-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7002 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.15459	SlogP: 0.802	Reactive groups: 0

Topological Properties
Globularity: 0.0848821	Sterimol/B1: 2.49727	Sterimol/B2: 2.90321	Sterimol/B3: 3.66651
Sterimol/B4: 5.81774	Sterimol/L: 12.0932

Surface and Volume Properties
Accessible surface: 396.809	Positive charged surface: 222.755	Negative charged surface: 174.054	Volume: 193.125
Hydrophobic surface: 283.545	Hydrophilic surface: 113.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.