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MMsINC code: MMs02903867

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.098 kcal/mol

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

Topological Properties
Globularity: 0.0869205	Sterimol/B1: 2.88039	Sterimol/B2: 4.68448	Sterimol/B3: 5.19606
Sterimol/B4: 5.21677	Sterimol/L: 15.8717

Surface and Volume Properties
Accessible surface: 577.972	Positive charged surface: 379.221	Negative charged surface: 198.751	Volume: 304.125
Hydrophobic surface: 390.108	Hydrophilic surface: 187.864

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

MMs02903868
PUBCHEM-ZINC02579073