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MMsINC code: MMs02258676

Type: Ionized
Formula: C₁₄H₂₂N₃O₄+

SMILES:

Oc1ccc(cc1)CC([NH3+])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)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9778 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.24044	SlogP: 0.10107	Reactive groups: 0

Topological Properties
Globularity: 0.065682	Sterimol/B1: 2.47225	Sterimol/B2: 4.00659	Sterimol/B3: 4.6949
Sterimol/B4: 5.56271	Sterimol/L: 16.3344

Surface and Volume Properties
Accessible surface: 566.298	Positive charged surface: 374.919	Negative charged surface: 191.38	Volume: 288.75
Hydrophobic surface: 319.3	Hydrophilic surface: 246.998

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02258675
NCID-ZINC01606814