MMsINC Database Search


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MMsINC code: MMs00484772

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O1c2c(ccc(NC(=O)C3N(CCC3)C(=O)CN)c2)C(=CC1=O)C

InChI:

InChI=1/C17H19N3O4/c1-10-7-16(22)24-14-8-11(4-5-12(10)14)19-17(23)13-3-2-6-20(13)15(21)9-18/h4-5,7-8,13H,2-3,6,9,18H2,1H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.936 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.61381	SlogP: 0.8971	Reactive groups: 0

Topological Properties
Globularity: 0.0999285	Sterimol/B1: 2.93679	Sterimol/B2: 4.89484	Sterimol/B3: 5.51936
Sterimol/B4: 6.17464	Sterimol/L: 15.6797

Surface and Volume Properties
Accessible surface: 569.197	Positive charged surface: 377.45	Negative charged surface: 191.747	Volume: 302.75
Hydrophobic surface: 387.782	Hydrophilic surface: 181.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00484773
BACHEM-ZINC04544989