MMsINC Database Search


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MMsINC code: MMs02035128

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C22H20N2O4/c1-4-24-16-12-11-15(13-7-5-8-14(19(13)16)22(24)26)23-21(25)20-17(27-2)9-6-10-18(20)28-3/h5-12H,4H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.712 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.87922	SlogP: 4.0894	Reactive groups: 0

Topological Properties
Globularity: 0.088324	Sterimol/B1: 3.48952	Sterimol/B2: 3.79259	Sterimol/B3: 4.45685
Sterimol/B4: 7.23943	Sterimol/L: 16.6923

Surface and Volume Properties
Accessible surface: 641.864	Positive charged surface: 431.978	Negative charged surface: 198.784	Volume: 354.75
Hydrophobic surface: 541.379	Hydrophilic surface: 100.485

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.