MMsINC Database Search


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MMsINC code: MMs01706868

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

o1nc(cc1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O)C

InChI:

InChI=1/C18H21N3O5/c1-4-13-7-5-6-8-14(13)19-16(22)10-21(3)17(23)11-25-18(24)15-9-12(2)20-26-15/h5-9H,4,10-11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.106 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.61797	SlogP: 1.79929	Reactive groups: 0

Topological Properties
Globularity: 0.0780535	Sterimol/B1: 2.56936	Sterimol/B2: 4.38996	Sterimol/B3: 5.88124
Sterimol/B4: 7.26427	Sterimol/L: 19.4854

Surface and Volume Properties
Accessible surface: 655.615	Positive charged surface: 409.587	Negative charged surface: 246.028	Volume: 338.5
Hydrophobic surface: 501.366	Hydrophilic surface: 154.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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.