MMsINC Database Search


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MMsINC code: MMs00359821

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CNC(C)C

InChI:

InChI=1/C10H14N2O2/c1-8(2)11-7-9-4-3-5-10(6-9)12(13)14/h3-6,8,11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.528 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.57003	SlogP: 2.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0745212	Sterimol/B1: 2.75456	Sterimol/B2: 3.36971	Sterimol/B3: 3.70165
Sterimol/B4: 5.60281	Sterimol/L: 12.9871

Surface and Volume Properties
Accessible surface: 416.413	Positive charged surface: 229.748	Negative charged surface: 186.665	Volume: 193.625
Hydrophobic surface: 276.597	Hydrophilic surface: 139.816

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

MMs00359822
ASINEX-ZINC04685550