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MMsINC code: MMs02810522

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(CN1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H20N2O3/c1-11-6-8-15(9-7-11)10-14(17)12-2-4-13(5-3-12)16(18)19/h2-5,11,14,17H,6-10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.695 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.11339	SlogP: 2.4556	Reactive groups: 0

Topological Properties
Globularity: 0.051998	Sterimol/B1: 3.4828	Sterimol/B2: 3.54557	Sterimol/B3: 3.576
Sterimol/B4: 3.83484	Sterimol/L: 16.6405

Surface and Volume Properties
Accessible surface: 498.161	Positive charged surface: 308.01	Negative charged surface: 190.15	Volume: 257.875
Hydrophobic surface: 357.561	Hydrophilic surface: 140.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02810523
PUBCHEM-ZINC01470055