MMsINC Database Search


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MMsINC code: MMs00422696

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C17H19N3O3/c1-12-7-8-13(11-20-12)16(21)18-9-10-19-17(22)14-5-3-4-6-15(14)23-2/h3-8,11H,9-10H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9467 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.57711	SlogP: 1.55842	Reactive groups: 0

Topological Properties
Globularity: 0.00534543	Sterimol/B1: 2.38398	Sterimol/B2: 2.51236	Sterimol/B3: 3.85451
Sterimol/B4: 6.13224	Sterimol/L: 19.6079

Surface and Volume Properties
Accessible surface: 604.185	Positive charged surface: 414.638	Negative charged surface: 189.547	Volume: 304.625
Hydrophobic surface: 501.279	Hydrophilic surface: 102.906

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.