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MMsINC code: MMs02302910

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1186 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.10803	SlogP: 1.69887	Reactive groups: 0

Topological Properties
Globularity: 0.0741136	Sterimol/B1: 2.42359	Sterimol/B2: 2.5414	Sterimol/B3: 4.15817
Sterimol/B4: 4.53249	Sterimol/L: 13.6576

Surface and Volume Properties
Accessible surface: 411.48	Positive charged surface: 263.514	Negative charged surface: 147.966	Volume: 192
Hydrophobic surface: 328.155	Hydrophilic surface: 83.325

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02302911
NCID-ZINC01666787