MMsINC Database Search


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MMsINC code: MMs02230324

Type: Neutral
Formula: C₁₄H₂₇N₃O₄

SMILES:

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

InChI:

InChI=1/C14H27N3O4/c1-8(2)5-10(15)13(19)16-7-12(18)17-11(14(20)21)6-9(3)4/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9345 kcal/mol

Physical Properties
Molecular Weight: 301.387 g/mol	logS: -2.74172	SlogP: 0.0915	Reactive groups: 0

Topological Properties
Globularity: 0.0657379	Sterimol/B1: 2.05052	Sterimol/B2: 5.00857	Sterimol/B3: 5.17257
Sterimol/B4: 5.29301	Sterimol/L: 17.3745

Surface and Volume Properties
Accessible surface: 600.658	Positive charged surface: 418.205	Negative charged surface: 182.453	Volume: 303.25
Hydrophobic surface: 302.91	Hydrophilic surface: 297.748

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.