MMsINC Database Search


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MMsINC code: MMs01363872

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1c2c(C=C(C(=O)N(CC(=O)Nc3cc(ccc3C)C)C)C1=O)cccc2

InChI:

InChI=1/C21H20N2O4/c1-13-8-9-14(2)17(10-13)22-19(24)12-23(3)20(25)16-11-15-6-4-5-7-18(15)27-21(16)26/h4-11H,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.796 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.47799	SlogP: 2.70294	Reactive groups: 0

Topological Properties
Globularity: 0.0281176	Sterimol/B1: 2.04025	Sterimol/B2: 3.6402	Sterimol/B3: 3.7348
Sterimol/B4: 7.84841	Sterimol/L: 18.6213

Surface and Volume Properties
Accessible surface: 634.96	Positive charged surface: 384.728	Negative charged surface: 250.232	Volume: 347.25
Hydrophobic surface: 524.53	Hydrophilic surface: 110.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.