MMsINC Database Search


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MMsINC code: MMs01424389

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C17H23N3O4/c1-11-7-12(2)9-20(8-11)15(21)10-24-16(22)13-3-5-14(6-4-13)19-17(18)23/h3-6,11-12H,7-10H2,1-2H3,(H3,18,19,23)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8058 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.14018	SlogP: 1.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0195842	Sterimol/B1: 2.25218	Sterimol/B2: 2.63027	Sterimol/B3: 3.43579
Sterimol/B4: 7.38672	Sterimol/L: 19.472

Surface and Volume Properties
Accessible surface: 610.544	Positive charged surface: 419.195	Negative charged surface: 191.35	Volume: 318.875
Hydrophobic surface: 370.318	Hydrophilic surface: 240.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.