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MMsINC code: MMs02857326

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

OC(CNCCCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6554 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.75727	SlogP: 2.1134	Reactive groups: 0

Topological Properties
Globularity: 0.0529815	Sterimol/B1: 2.93676	Sterimol/B2: 3.59879	Sterimol/B3: 3.64414
Sterimol/B4: 4.10871	Sterimol/L: 17.1877

Surface and Volume Properties
Accessible surface: 495.123	Positive charged surface: 299.193	Negative charged surface: 195.93	Volume: 234.375
Hydrophobic surface: 332.103	Hydrophilic surface: 163.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02857327
PUBCHEM-ZINC02023536