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MMsINC code: MMs00480768

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(C(C)(C)C)C(=O)NCC(N)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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2269 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.28082	SlogP: 2.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0815121	Sterimol/B1: 2.16677	Sterimol/B2: 2.96998	Sterimol/B3: 4.0141
Sterimol/B4: 5.12694	Sterimol/L: 15.7484

Surface and Volume Properties
Accessible surface: 495.367	Positive charged surface: 322.914	Negative charged surface: 172.454	Volume: 246.625
Hydrophobic surface: 352.537	Hydrophilic surface: 142.83

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

MMs00480769
AURORAFEINCHEMIE-ZINC06743976