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MMsINC code: MMs02258675

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NNC(OC(C)(C)C)=O

InChI:

InChI=1/C14H21N3O4/c1-14(2,3)21-13(20)17-16-12(19)11(15)8-9-4-6-10(18)7-5-9/h4-7,11,18H,8,15H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4917 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.26483	SlogP: 0.81787	Reactive groups: 0

Topological Properties
Globularity: 0.0455884	Sterimol/B1: 2.47843	Sterimol/B2: 4.49523	Sterimol/B3: 4.66266
Sterimol/B4: 5.16623	Sterimol/L: 16.3768

Surface and Volume Properties
Accessible surface: 565.338	Positive charged surface: 364.724	Negative charged surface: 200.614	Volume: 280.75
Hydrophobic surface: 318.159	Hydrophilic surface: 247.179

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02258676
NCID-ZINC01606814