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MMsINC code: MMs00529214

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C13H19N3O3/c1-2-19-11-6-4-10(5-7-11)16-13(18)12(17)15-9-3-8-14/h4-7H,2-3,8-9,14H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8605 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -2.03026	SlogP: 0.4888	Reactive groups: 0

Topological Properties
Globularity: 0.01259	Sterimol/B1: 2.5612	Sterimol/B2: 2.9914	Sterimol/B3: 2.99711
Sterimol/B4: 4.69758	Sterimol/L: 20.2869

Surface and Volume Properties
Accessible surface: 547.54	Positive charged surface: 394.132	Negative charged surface: 153.408	Volume: 259.875
Hydrophobic surface: 349.848	Hydrophilic surface: 197.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00529215
CHEMBLOCK-ZINC02025097