MMsINC Database Search


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MMsINC code: MMs01033147

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccccc2C(OC)=O)-c2cc(ccc12)C

InChI:

InChI=1/C21H19N3O4/c1-13-7-8-18-16(9-13)20-14(12-28-18)10-22-24(20)11-19(25)23-17-6-4-3-5-15(17)21(26)27-2/h3-10H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.886 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.13497	SlogP: 3.70902	Reactive groups: 0

Topological Properties
Globularity: 0.143396	Sterimol/B1: 2.25673	Sterimol/B2: 3.66053	Sterimol/B3: 4.92981
Sterimol/B4: 8.50236	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 603.094	Positive charged surface: 417.172	Negative charged surface: 185.922	Volume: 348.5
Hydrophobic surface: 511.444	Hydrophilic surface: 91.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.