MMsINC Database Search


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MMsINC code: MMs03708552

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1NC(=O)N(COCC)C(Cc2ccccc2)=C1c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-2-25-14-22-17(13-15-9-5-3-6-10-15)18(19(23)21-20(22)24)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2288 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.38807	SlogP: 3.18617	Reactive groups: 0

Topological Properties
Globularity: 0.234366	Sterimol/B1: 2.52082	Sterimol/B2: 3.85222	Sterimol/B3: 6.46261
Sterimol/B4: 7.21133	Sterimol/L: 13.7438

Surface and Volume Properties
Accessible surface: 564.295	Positive charged surface: 344.547	Negative charged surface: 219.748	Volume: 327.25
Hydrophobic surface: 422.035	Hydrophilic surface: 142.26

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.