MMsINC Database Search


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MMsINC code: MMs01594703

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1nccnc1N)C

InChI:

InChI=1/C16H18N4O4/c1-20(9-11-5-3-4-6-12(11)23-2)13(21)10-24-16(22)14-15(17)19-8-7-18-14/h3-8H,9-10H2,1-2H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.884 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -1.32025	SlogP: 1.1492	Reactive groups: 0

Topological Properties
Globularity: 0.0672502	Sterimol/B1: 2.23774	Sterimol/B2: 3.5107	Sterimol/B3: 3.97754
Sterimol/B4: 8.01353	Sterimol/L: 16.4441

Surface and Volume Properties
Accessible surface: 577.234	Positive charged surface: 449.232	Negative charged surface: 128.002	Volume: 305.5
Hydrophobic surface: 419.692	Hydrophilic surface: 157.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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.