MMsINC Database Search


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MMsINC code: MMs00341024

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H19N3O3/c1-13-5-4-6-14(11-13)23-12-16(21)19-9-10-20-17(22)15-7-2-3-8-18-15/h2-8,11H,9-10,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4374 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.917	SlogP: 1.31502	Reactive groups: 0

Topological Properties
Globularity: 0.00442015	Sterimol/B1: 2.3784	Sterimol/B2: 2.51235	Sterimol/B3: 2.85482
Sterimol/B4: 5.77167	Sterimol/L: 21.6368

Surface and Volume Properties
Accessible surface: 620.043	Positive charged surface: 403.119	Negative charged surface: 216.924	Volume: 304.5
Hydrophobic surface: 496.5	Hydrophilic surface: 123.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.