MMsINC Database Search


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MMsINC code: MMs02222513

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CO\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C22H22N2O4/c1-16-22(26)21(19(13-25)11-23-16)12-24-28-15-18-7-9-20(10-8-18)27-14-17-5-3-2-4-6-17/h2-12,25-26H,13-15H2,1H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.206 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -3.66904	SlogP: 4.51682	Reactive groups: 0

Topological Properties
Globularity: 0.0203164	Sterimol/B1: 2.17331	Sterimol/B2: 3.11019	Sterimol/B3: 4.26547
Sterimol/B4: 8.45754	Sterimol/L: 22.1917

Surface and Volume Properties
Accessible surface: 703.634	Positive charged surface: 470.513	Negative charged surface: 233.12	Volume: 369
Hydrophobic surface: 565.553	Hydrophilic surface: 138.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.