MMsINC Database Search


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MMsINC code: MMs03567738

Type: Neutral
Formula: C₁₆H₂₃N₃O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)C(=O)NC(C)C

InChI:

InChI=1/C16H23N3O5/c1-5-23-12-8-7-11(9-13(12)24-6-2)14(20)18-19-16(22)15(21)17-10(3)4/h7-10H,5-6H2,1-4H3,(H,17,21)(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6002 kcal/mol

Physical Properties
Molecular Weight: 337.376 g/mol	logS: -3.39767	SlogP: 0.7696	Reactive groups: 0

Topological Properties
Globularity: 0.0153554	Sterimol/B1: 2.57205	Sterimol/B2: 3.18395	Sterimol/B3: 3.4291
Sterimol/B4: 9.27827	Sterimol/L: 19.421

Surface and Volume Properties
Accessible surface: 649.641	Positive charged surface: 431.461	Negative charged surface: 218.18	Volume: 322.375
Hydrophobic surface: 401.141	Hydrophilic surface: 248.5

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

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.