MMsINC Database Search


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MMsINC code: MMs00340952

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4424 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.88903	SlogP: 1.93992	Reactive groups: 0

Topological Properties
Globularity: 0.00552576	Sterimol/B1: 2.37845	Sterimol/B2: 2.51215	Sterimol/B3: 2.62939
Sterimol/B4: 5.91799	Sterimol/L: 20.5082

Surface and Volume Properties
Accessible surface: 588.734	Positive charged surface: 387.331	Negative charged surface: 201.403	Volume: 296.625
Hydrophobic surface: 485.872	Hydrophilic surface: 102.862

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.