MMsINC Database Search


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MMsINC code: MMs02202277

Type: Neutral
Formula: C₁₃H₂₃N₃O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)C1NCCC1)CC(C)C

InChI:

InChI=1/C13H23N3O4/c1-8(2)6-10(12(19)15-7-11(17)18)16-13(20)9-4-3-5-14-9/h8-10,14H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6034 kcal/mol

Physical Properties
Molecular Weight: 285.344 g/mol	logS: -1.81026	SlogP: -0.5299	Reactive groups: 0

Topological Properties
Globularity: 0.0850403	Sterimol/B1: 2.03158	Sterimol/B2: 3.18111	Sterimol/B3: 4.81249
Sterimol/B4: 6.56066	Sterimol/L: 15.9877

Surface and Volume Properties
Accessible surface: 541.507	Positive charged surface: 386.894	Negative charged surface: 154.613	Volume: 276.125
Hydrophobic surface: 309.171	Hydrophilic surface: 232.336

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