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MMsINC code: MMs03965697

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)CC(CC(O)=O)C)c1ccccc1

InChI:

InChI=1/C17H21N3O4/c1-11(10-15(22)23)9-14(21)18-16-12(2)19(3)20(17(16)24)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,18,21)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.31 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.69621	SlogP: 1.7286	Reactive groups: 0

Topological Properties
Globularity: 0.0670236	Sterimol/B1: 2.11928	Sterimol/B2: 3.41692	Sterimol/B3: 3.72517
Sterimol/B4: 8.07456	Sterimol/L: 17.5945

Surface and Volume Properties
Accessible surface: 595.789	Positive charged surface: 381.713	Negative charged surface: 214.077	Volume: 315.5
Hydrophobic surface: 421.318	Hydrophilic surface: 174.471

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03965698
VITASM-ZINC04784806