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MMsINC code: MMs01793476

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C17H21N3O4/c1-10(2)8-14(15(21)19-11(3)17(23)24)20-9-18-13-7-5-4-6-12(13)16(20)22/h4-7,9-11,14H,8H2,1-3H3,(H,19,21)(H,23,24)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8097 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.03678	SlogP: 1.8062	Reactive groups: 0

Topological Properties
Globularity: 0.128532	Sterimol/B1: 2.26259	Sterimol/B2: 3.00131	Sterimol/B3: 4.76281
Sterimol/B4: 8.69705	Sterimol/L: 16.3791

Surface and Volume Properties
Accessible surface: 577.084	Positive charged surface: 352.441	Negative charged surface: 224.643	Volume: 313.625
Hydrophobic surface: 356.159	Hydrophilic surface: 220.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01793477
IBS-ZINC02133489