MMsINC Database Search


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MMsINC code: MMs02103214

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c2c(n(c1)C(OC(C)(C)C)=O)cccc2

InChI:

InChI=1/C22H20N2O3/c1-22(2,3)27-21(26)24-13-14(15-8-5-7-11-19(15)24)12-17-16-9-4-6-10-18(16)23-20(17)25/h4-13H,1-3H3,(H,23,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.417 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.62235	SlogP: 4.9172	Reactive groups: 0

Topological Properties
Globularity: 0.136566	Sterimol/B1: 2.72978	Sterimol/B2: 4.17965	Sterimol/B3: 4.98305
Sterimol/B4: 8.75724	Sterimol/L: 14.0214

Surface and Volume Properties
Accessible surface: 598.847	Positive charged surface: 338.193	Negative charged surface: 256.38	Volume: 346.125
Hydrophobic surface: 447.485	Hydrophilic surface: 151.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.