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MMsINC code: MMs03481039

Type: Neutral
Formula: C₁₆H₂₄N₄O₅

SMILES:

O(C(=O)CN(Cc1cc(NC(=O)C(N)CN)ccc1)CC(OC)=O)C

InChI:

InChI=1/C16H24N4O5/c1-24-14(21)9-20(10-15(22)25-2)8-11-4-3-5-12(6-11)19-16(23)13(18)7-17/h3-6,13H,7-10,17-18H2,1-2H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.447 kcal/mol

Physical Properties
Molecular Weight: 352.391 g/mol	logS: -1.65748	SlogP: -0.6745	Reactive groups: 1

Topological Properties
Globularity: 0.0458655	Sterimol/B1: 2.27375	Sterimol/B2: 3.11391	Sterimol/B3: 3.39822
Sterimol/B4: 9.60647	Sterimol/L: 16.9884

Surface and Volume Properties
Accessible surface: 635.39	Positive charged surface: 485.913	Negative charged surface: 149.477	Volume: 330.75
Hydrophobic surface: 419.68	Hydrophilic surface: 215.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03481040
PUBCHEM-ZINC05997023