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MMsINC code: MMs00493393

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(NC1CCCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c17-14(15-12-5-3-1-2-4-6-12)11-7-9-13(10-8-11)16(18)19/h7-10,12H,1-6H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7272 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -4.3076	SlogP: 3.0474	Reactive groups: 0

Topological Properties
Globularity: 0.048703	Sterimol/B1: 2.54514	Sterimol/B2: 2.58207	Sterimol/B3: 3.74081
Sterimol/B4: 4.95232	Sterimol/L: 15.9431

Surface and Volume Properties
Accessible surface: 484.736	Positive charged surface: 276.615	Negative charged surface: 208.122	Volume: 250
Hydrophobic surface: 369.041	Hydrophilic surface: 115.695

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: no related molecules available.