MMsINC Database Search


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MMsINC code: MMs02660777

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(-n2nc(-c3ccccc3)c(c2)C(OCC)=O)cc1

InChI:

InChI=1/C19H18N2O3/c1-3-24-19(22)17-13-21(15-9-11-16(23-2)12-10-15)20-18(17)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6553 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.69329	SlogP: 3.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0183347	Sterimol/B1: 2.14634	Sterimol/B2: 2.51687	Sterimol/B3: 3.00779
Sterimol/B4: 11.2997	Sterimol/L: 16.8956

Surface and Volume Properties
Accessible surface: 604.695	Positive charged surface: 377.831	Negative charged surface: 226.864	Volume: 314.5
Hydrophobic surface: 516.166	Hydrophilic surface: 88.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.