MMsINC Database Search


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MMsINC code: MMs00615423

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NC(CC(C)C)c1ccccc1)N

InChI:

InChI=1/C12H18N2O/c1-9(2)8-11(14-12(13)15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H3,13,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.37531 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -3.03764	SlogP: 2.5376	Reactive groups: 0

Topological Properties
Globularity: 0.228236	Sterimol/B1: 2.24557	Sterimol/B2: 3.11398	Sterimol/B3: 4.88476
Sterimol/B4: 6.51977	Sterimol/L: 12.3761

Surface and Volume Properties
Accessible surface: 442.884	Positive charged surface: 289.712	Negative charged surface: 153.173	Volume: 218.375
Hydrophobic surface: 295.094	Hydrophilic surface: 147.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.