MMsINC Database Search


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MMsINC code: MMs01054777

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1Cc2c(onc2C(=O)N(CC)c2ccc(OCC)cc2)-c2cc(ccc12)C

InChI:

InChI=1/C22H22N2O4/c1-4-24(15-7-9-16(10-8-15)26-5-2)22(25)20-18-13-27-19-11-6-14(3)12-17(19)21(18)28-23-20/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.791 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.79483	SlogP: 4.87422	Reactive groups: 0

Topological Properties
Globularity: 0.0124189	Sterimol/B1: 2.21719	Sterimol/B2: 2.52553	Sterimol/B3: 3.37338
Sterimol/B4: 7.38782	Sterimol/L: 21.7934

Surface and Volume Properties
Accessible surface: 647.543	Positive charged surface: 425.58	Negative charged surface: 221.963	Volume: 360.875
Hydrophobic surface: 547.19	Hydrophilic surface: 100.353

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.