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MMsINC code: MMs01792425

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C17H21N3O4/c1-11(2)9-14(17(23)24)19-15(21)7-8-20-10-18-13-6-4-3-5-12(13)16(20)22/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,21)(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1325 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.59149	SlogP: 1.8078	Reactive groups: 0

Topological Properties
Globularity: 0.0531954	Sterimol/B1: 2.52041	Sterimol/B2: 2.55396	Sterimol/B3: 5.01051
Sterimol/B4: 7.32619	Sterimol/L: 17.6388

Surface and Volume Properties
Accessible surface: 597.361	Positive charged surface: 377.621	Negative charged surface: 219.74	Volume: 313.875
Hydrophobic surface: 372.962	Hydrophilic surface: 224.399

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01792426
IBS-ZINC02129748