MMsINC Database Search


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MMsINC code: MMs00990854

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1c2cc(n(c2c2c1cccc2)CC)C(=O)NCc1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1675 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.47784	SlogP: 4.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0867678	Sterimol/B1: 2.47298	Sterimol/B2: 3.91877	Sterimol/B3: 5.51011
Sterimol/B4: 8.4219	Sterimol/L: 19.5039

Surface and Volume Properties
Accessible surface: 666.214	Positive charged surface: 460.295	Negative charged surface: 205.919	Volume: 365.625
Hydrophobic surface: 575.001	Hydrophilic surface: 91.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.