MMsINC Database Search


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MMsINC code: MMs01432671

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1NC(=Nc2c1cccc2)C(OC(=O)C(NC(=O)C)C(C)C)C

InChI:

InChI=1/C17H21N3O4/c1-9(2)14(18-11(4)21)17(23)24-10(3)15-19-13-8-6-5-7-12(13)16(22)20-15/h5-10,14H,1-4H3,(H,18,21)(H,19,20,22)/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1302 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.83751	SlogP: 1.5524	Reactive groups: 0

Topological Properties
Globularity: 0.0711956	Sterimol/B1: 2.55155	Sterimol/B2: 2.75909	Sterimol/B3: 4.62606
Sterimol/B4: 6.79385	Sterimol/L: 17.6425

Surface and Volume Properties
Accessible surface: 584.247	Positive charged surface: 353.777	Negative charged surface: 230.47	Volume: 314.375
Hydrophobic surface: 401.559	Hydrophilic surface: 182.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.