MMsINC Database Search


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MMsINC code: MMs00937282

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)N(CC=C)c1ccccc1)C

InChI:

InChI=1/C22H22N2O4/c1-5-11-24(15-9-7-6-8-10-15)22(26)18-14-23(2)21(25)17-13-20(28-4)19(27-3)12-16(17)18/h5-10,12-14H,1,11H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.619 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.31701	SlogP: 3.3495	Reactive groups: 0

Topological Properties
Globularity: 0.166738	Sterimol/B1: 1.98616	Sterimol/B2: 3.55067	Sterimol/B3: 6.18701
Sterimol/B4: 10.8216	Sterimol/L: 16.3108

Surface and Volume Properties
Accessible surface: 617.504	Positive charged surface: 427.942	Negative charged surface: 189.561	Volume: 363.875
Hydrophobic surface: 501.094	Hydrophilic surface: 116.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.