MMsINC Database Search


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MMsINC code: MMs02383853

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C(=O)C1=C(C)C(=NC1=C)Cc1[nH]c(C)c(C(OCC)=O)c1C)CC

InChI:

InChI=1/C19H24N2O4/c1-7-24-18(22)16-10(3)14(20-12(16)5)9-15-11(4)17(13(6)21-15)19(23)25-8-2/h21H,5,7-9H2,1-4,6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4963 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.60333	SlogP: 3.19861	Reactive groups: 1

Topological Properties
Globularity: 0.0918766	Sterimol/B1: 2.00795	Sterimol/B2: 3.70163	Sterimol/B3: 5.37939
Sterimol/B4: 8.69481	Sterimol/L: 17.3651

Surface and Volume Properties
Accessible surface: 661.103	Positive charged surface: 439.951	Negative charged surface: 221.152	Volume: 346
Hydrophobic surface: 477.631	Hydrophilic surface: 183.472

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.