MMsINC Database Search


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MMsINC code: MMs01701538

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C(\C=C\c1cc([N+](=O)[O-])c(cc1)CC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H20N2O3/c1-4-15-7-5-14(13-18(15)21(23)24)6-12-19(22)16-8-10-17(11-9-16)20(2)3/h5-13H,4H2,1-3H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.429 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.35684	SlogP: 4.11927	Reactive groups: 1

Topological Properties
Globularity: 0.0108613	Sterimol/B1: 2.15677	Sterimol/B2: 2.62894	Sterimol/B3: 3.53928
Sterimol/B4: 6.3471	Sterimol/L: 18.8145

Surface and Volume Properties
Accessible surface: 592.881	Positive charged surface: 343.146	Negative charged surface: 249.735	Volume: 317.625
Hydrophobic surface: 474.373	Hydrophilic surface: 118.508

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.