MMsINC Database Search


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MMsINC code: MMs00624929

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C(N(CC)c1ccccc1C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O3/c1-3-19(17-7-5-4-6-14(17)2)18(21)13-10-15-8-11-16(12-9-15)20(22)23/h4-13H,3H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.575 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.03261	SlogP: 3.96952	Reactive groups: 0

Topological Properties
Globularity: 0.0746712	Sterimol/B1: 2.46305	Sterimol/B2: 3.9498	Sterimol/B3: 4.21344
Sterimol/B4: 6.54709	Sterimol/L: 18.0408

Surface and Volume Properties
Accessible surface: 562.286	Positive charged surface: 273.66	Negative charged surface: 288.625	Volume: 300.875
Hydrophobic surface: 438.083	Hydrophilic surface: 124.203

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: no related molecules available.