MMsINC Database Search


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MMsINC code: MMs02822469

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6878 kcal/mol

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

Topological Properties
Globularity: 0.0996095	Sterimol/B1: 2.27059	Sterimol/B2: 2.38019	Sterimol/B3: 4.70932
Sterimol/B4: 6.45517	Sterimol/L: 14.1119

Surface and Volume Properties
Accessible surface: 503.15	Positive charged surface: 318.931	Negative charged surface: 184.219	Volume: 248.875
Hydrophobic surface: 371.292	Hydrophilic surface: 131.858

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.