MMsINC Database Search


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MMsINC code: MMs01600012

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1ncc(nc1)C)CC(=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C18H19N3O4/c1-3-4-17(23)21-14-7-5-13(6-8-14)16(22)11-25-18(24)15-10-19-12(2)9-20-15/h5-10H,3-4,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.276 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.74233	SlogP: 2.56332	Reactive groups: 0

Topological Properties
Globularity: 0.00776266	Sterimol/B1: 2.74978	Sterimol/B2: 2.92628	Sterimol/B3: 2.93243
Sterimol/B4: 6.10221	Sterimol/L: 22.4673

Surface and Volume Properties
Accessible surface: 645.137	Positive charged surface: 437.4	Negative charged surface: 207.736	Volume: 324
Hydrophobic surface: 465.239	Hydrophilic surface: 179.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.