MMsINC Database Search


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MMsINC code: MMs00891749

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCCC1CNC(=O)CN1C(=O)c2c(N(CC)C1=O)cccc2

InChI:

InChI=1/C17H21N3O4/c1-2-19-14-8-4-3-7-13(14)16(22)20(17(19)23)11-15(21)18-10-12-6-5-9-24-12/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5194 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.92072	SlogP: 1.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0480152	Sterimol/B1: 2.36207	Sterimol/B2: 3.07782	Sterimol/B3: 4.0408
Sterimol/B4: 8.03206	Sterimol/L: 17.5427

Surface and Volume Properties
Accessible surface: 587.254	Positive charged surface: 410.2	Negative charged surface: 177.054	Volume: 312.75
Hydrophobic surface: 452.945	Hydrophilic surface: 134.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.