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MMsINC code: MMs00819905

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(CCN(CC=C)CC=C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N2O3/c1-3-9-15(10-4-2)11-12-19-14-8-6-5-7-13(14)16(17)18/h3-8H,1-2,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9783 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.11584	SlogP: 2.6476	Reactive groups: 0

Topological Properties
Globularity: 0.0704157	Sterimol/B1: 2.14319	Sterimol/B2: 2.86036	Sterimol/B3: 3.93591
Sterimol/B4: 7.8924	Sterimol/L: 14.185

Surface and Volume Properties
Accessible surface: 510.203	Positive charged surface: 299.146	Negative charged surface: 211.057	Volume: 262.25
Hydrophobic surface: 358.506	Hydrophilic surface: 151.697

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

MMs00819906
CHEMBRIDGE-ZINC04986200