MMsINC Database Search


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MMsINC code: MMs01483955

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N2c3c(CC2C)cccc3)=O)c1C

InChI:

InChI=1/C22H20N2O4/c1-14-12-17-10-6-7-11-18(17)24(14)19(25)13-27-22(26)20-15(2)28-23-21(20)16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.606 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.52305	SlogP: 3.78459	Reactive groups: 0

Topological Properties
Globularity: 0.155908	Sterimol/B1: 2.2122	Sterimol/B2: 4.46866	Sterimol/B3: 5.46654
Sterimol/B4: 10.0845	Sterimol/L: 15.8246

Surface and Volume Properties
Accessible surface: 643.858	Positive charged surface: 345.274	Negative charged surface: 298.584	Volume: 357.5
Hydrophobic surface: 537.335	Hydrophilic surface: 106.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.