MMsINC Database Search


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MMsINC code: MMs01581543

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NNC(=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C16H23N3O4/c1-5-23-13-8-6-12(7-9-13)15(21)18-19-16(22)14(10(2)3)17-11(4)20/h6-10,14H,5H2,1-4H3,(H,17,20)(H,18,21)(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4444 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -3.10377	SlogP: 1.007	Reactive groups: 0

Topological Properties
Globularity: 0.0517737	Sterimol/B1: 3.41142	Sterimol/B2: 3.86003	Sterimol/B3: 3.92361
Sterimol/B4: 5.74559	Sterimol/L: 19.1328

Surface and Volume Properties
Accessible surface: 612.125	Positive charged surface: 381.018	Negative charged surface: 231.106	Volume: 311.875
Hydrophobic surface: 421.758	Hydrophilic surface: 190.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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.