MMsINC Database Search


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MMsINC code: MMs03641413

Type: Neutral
Formula: C₁₆H₂₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)C(C)C)CC(C)C

InChI:

InChI=1/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3324 kcal/mol

Physical Properties
Molecular Weight: 327.425 g/mol	logS: -2.35944	SlogP: 0.5762	Reactive groups: 0

Topological Properties
Globularity: 0.140136	Sterimol/B1: 3.93733	Sterimol/B2: 4.31906	Sterimol/B3: 4.36102
Sterimol/B4: 6.83832	Sterimol/L: 15.4298

Surface and Volume Properties
Accessible surface: 585.727	Positive charged surface: 417.12	Negative charged surface: 168.607	Volume: 326.375
Hydrophobic surface: 337.52	Hydrophilic surface: 248.207

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.