MMsINC Database Search


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MMsINC code: MMs02822470

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(C(C)(C)C)C(=O)NNC(C)c1ccccc1

InChI:

InChI=1/C13H20N2O2/c1-10(11-8-6-5-7-9-11)14-15-12(16)17-13(2,3)4/h5-10,14H,1-4H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1369 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.61396	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.0974129	Sterimol/B1: 2.3064	Sterimol/B2: 3.46426	Sterimol/B3: 3.52851
Sterimol/B4: 7.17007	Sterimol/L: 13.8998

Surface and Volume Properties
Accessible surface: 490.867	Positive charged surface: 313.649	Negative charged surface: 177.218	Volume: 246.75
Hydrophobic surface: 368.512	Hydrophilic surface: 122.355

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: no related molecules available.