MMsINC Database Search


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MMsINC code: MMs01591042

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C19H20N2O3/c1-3-20(4-2)17-10-5-15(6-11-17)7-14-19(22)16-8-12-18(13-9-16)21(23)24/h5-14H,3-4H2,1-2H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.131 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.33557	SlogP: 4.3371	Reactive groups: 1

Topological Properties
Globularity: 0.0213361	Sterimol/B1: 2.07548	Sterimol/B2: 2.55261	Sterimol/B3: 4.45212
Sterimol/B4: 7.17833	Sterimol/L: 19.0358

Surface and Volume Properties
Accessible surface: 591.922	Positive charged surface: 303.658	Negative charged surface: 288.264	Volume: 319.75
Hydrophobic surface: 415.952	Hydrophilic surface: 175.97

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.