MMsINC Database Search


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MMsINC code: MMs00340945

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCCCNC(=O)c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H19N3O2/c1-13-6-4-7-14(12-13)16(21)19-10-5-11-20-17(22)15-8-2-3-9-18-15/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9538 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.04195	SlogP: 1.93992	Reactive groups: 0

Topological Properties
Globularity: 0.00538386	Sterimol/B1: 2.37815	Sterimol/B2: 2.51236	Sterimol/B3: 3.51596
Sterimol/B4: 5.12072	Sterimol/L: 20.5606

Surface and Volume Properties
Accessible surface: 597.099	Positive charged surface: 386.452	Negative charged surface: 210.647	Volume: 297.75
Hydrophobic surface: 488.92	Hydrophilic surface: 108.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.