MMsINC Database Search


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MMsINC code: MMs02852446

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1nn(c2c1cccc2)-c1ccc(cc1)C(OCCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7166 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.17304	SlogP: 3.991	Reactive groups: 0

Topological Properties
Globularity: 0.0190424	Sterimol/B1: 2.54371	Sterimol/B2: 3.56164	Sterimol/B3: 4.68645
Sterimol/B4: 5.74487	Sterimol/L: 19.3844

Surface and Volume Properties
Accessible surface: 617.002	Positive charged surface: 403.199	Negative charged surface: 208.135	Volume: 322
Hydrophobic surface: 531.413	Hydrophilic surface: 85.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.