MMsINC Database Search


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MMsINC code: MMs02257845

Type: Neutral
Formula: C₁₁H₁₉N₃O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CN(N(C)C)C

InChI:

InChI=1/C11H19N3O2/c1-8-11(16)10(6-14(4)13(2)3)9(7-15)5-12-8/h5,15-16H,6-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7881 kcal/mol

Physical Properties
Molecular Weight: 225.292 g/mol	logS: 0.50736	SlogP: 0.88642	Reactive groups: 0

Topological Properties
Globularity: 0.11221	Sterimol/B1: 2.36546	Sterimol/B2: 3.2717	Sterimol/B3: 3.47098
Sterimol/B4: 7.98108	Sterimol/L: 12.0193

Surface and Volume Properties
Accessible surface: 443.57	Positive charged surface: 364.06	Negative charged surface: 79.5102	Volume: 228.125
Hydrophobic surface: 310.624	Hydrophilic surface: 132.946

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

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.