MMsINC Database Search


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MMsINC code: MMs03281820

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O=C1C(=CC(=NOC(=O)c2ncccc2)C=C1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C20H24N2O3/c1-19(2,3)14-11-13(12-15(17(14)23)20(4,5)6)22-25-18(24)16-9-7-8-10-21-16/h7-12H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.193 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.72495	SlogP: 4.1221	Reactive groups: 1

Topological Properties
Globularity: 0.0543092	Sterimol/B1: 2.00668	Sterimol/B2: 3.62387	Sterimol/B3: 3.62535
Sterimol/B4: 9.00581	Sterimol/L: 16.5101

Surface and Volume Properties
Accessible surface: 623.273	Positive charged surface: 395.607	Negative charged surface: 227.667	Volume: 342.625
Hydrophobic surface: 436.176	Hydrophilic surface: 187.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.