MMsINC Database Search


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MMsINC code: MMs03615260

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C22H22N2O4/c1-4-26-18-11-10-16(14-8-6-7-9-15(14)18)20-17(12-23)21(24)28-13(3)19(20)22(25)27-5-2/h6-11,20H,4-5,24H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5723 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.0692	SlogP: 3.88328	Reactive groups: 0

Topological Properties
Globularity: 0.334147	Sterimol/B1: 3.07549	Sterimol/B2: 4.4278	Sterimol/B3: 7.49732
Sterimol/B4: 8.05961	Sterimol/L: 13.9161

Surface and Volume Properties
Accessible surface: 622.165	Positive charged surface: 405.885	Negative charged surface: 211.429	Volume: 363.5
Hydrophobic surface: 444.047	Hydrophilic surface: 178.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.