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MMsINC code: MMs01913692

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)CN3CCCC3)c2cc1

InChI:

InChI=1/C17H21N3O4/c1-23-11-5-6-12-13(9-11)18-16(17(22)24-2)15(12)19-14(21)10-20-7-3-4-8-20/h5-6,9,18H,3-4,7-8,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.879 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.91217	SlogP: 1.9974	Reactive groups: 0

Topological Properties
Globularity: 0.0599194	Sterimol/B1: 2.27701	Sterimol/B2: 3.42734	Sterimol/B3: 3.63919
Sterimol/B4: 12.3863	Sterimol/L: 14.5629

Surface and Volume Properties
Accessible surface: 600.149	Positive charged surface: 473.287	Negative charged surface: 121.591	Volume: 313.375
Hydrophobic surface: 498.017	Hydrophilic surface: 102.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01913693
IBS-ZINC05025478