MMsINC Database Search


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MMsINC code: MMs01477514

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)N1CCCCC1)=O

InChI:

InChI=1/C17H19N3O5/c21-14(19-8-4-1-5-9-19)11-25-15(22)10-20-17(24)13-7-3-2-6-12(13)16(23)18-20/h2-3,6-7H,1,4-5,8-11H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2366 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -3.06081	SlogP: 0.3429	Reactive groups: 1

Topological Properties
Globularity: 0.0509053	Sterimol/B1: 2.95276	Sterimol/B2: 3.39863	Sterimol/B3: 4.25012
Sterimol/B4: 5.57867	Sterimol/L: 18.5146

Surface and Volume Properties
Accessible surface: 596.672	Positive charged surface: 392.133	Negative charged surface: 204.539	Volume: 314.5
Hydrophobic surface: 420.863	Hydrophilic surface: 175.809

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.