MMsINC Database Search


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MMsINC code: MMs00480769

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(C(C)(C)C)C(=O)NCC([NH3+])c1ccccc1

InChI:

InChI=1/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3,(H,15,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.31619 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -2.25643	SlogP: 1.5898	Reactive groups: 0

Topological Properties
Globularity: 0.0767559	Sterimol/B1: 2.43577	Sterimol/B2: 2.47857	Sterimol/B3: 4.35915
Sterimol/B4: 4.78294	Sterimol/L: 15.9282

Surface and Volume Properties
Accessible surface: 499.965	Positive charged surface: 360.875	Negative charged surface: 139.09	Volume: 251.5
Hydrophobic surface: 368.585	Hydrophilic surface: 131.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00480768
AURORAFEINCHEMIE-ZINC06743976