MMsINC Database Search


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MMsINC code: MMs02062044

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)C)c1c2c(ccc1)C(=O)N(C=C2)CC=C

InChI:

InChI=1/C22H20N2O4/c1-3-12-24-13-11-18-19(22(24)27)5-4-6-20(18)28-14-21(26)23-17-9-7-16(8-10-17)15(2)25/h3-11,13H,1,12,14H2,2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.221 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.6753	SlogP: 3.5192	Reactive groups: 0

Topological Properties
Globularity: 0.0198391	Sterimol/B1: 3.14609	Sterimol/B2: 3.19798	Sterimol/B3: 3.52623
Sterimol/B4: 7.15601	Sterimol/L: 21.3954

Surface and Volume Properties
Accessible surface: 660.444	Positive charged surface: 386.65	Negative charged surface: 273.794	Volume: 358.75
Hydrophobic surface: 488.173	Hydrophilic surface: 172.271

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.