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MMsINC code: MMs02119192

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O1c2cccnc2NC(=O)C1(C(=O)NCCCN1CCOCC1)C

InChI:

InChI=1/C16H22N4O4/c1-16(15(22)19-13-12(24-16)4-2-5-17-13)14(21)18-6-3-7-20-8-10-23-11-9-20/h2,4-5H,3,6-11H2,1H3,(H,18,21)(H,17,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6353 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -1.73023	SlogP: 0.0097	Reactive groups: 0

Topological Properties
Globularity: 0.0723452	Sterimol/B1: 2.13669	Sterimol/B2: 2.40635	Sterimol/B3: 4.63598
Sterimol/B4: 8.29558	Sterimol/L: 15.7543

Surface and Volume Properties
Accessible surface: 583.272	Positive charged surface: 444.675	Negative charged surface: 138.597	Volume: 311.75
Hydrophobic surface: 431.595	Hydrophilic surface: 151.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02119193
KEYORGANICS-ZINC04051069