MMsINC Database Search


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MMsINC code: MMs02270056

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(C(NN(C)C)(C)C)c1ccccc1

InChI:

InChI=1/C12H18N2O/c1-12(2,13-14(3)4)11(15)10-8-6-5-7-9-10/h5-9,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7234 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.70245	SlogP: 1.7141	Reactive groups: 0

Topological Properties
Globularity: 0.204875	Sterimol/B1: 2.40303	Sterimol/B2: 3.63169	Sterimol/B3: 3.98531
Sterimol/B4: 6.28533	Sterimol/L: 11.883

Surface and Volume Properties
Accessible surface: 426.07	Positive charged surface: 293.184	Negative charged surface: 132.886	Volume: 220.375
Hydrophobic surface: 364.709	Hydrophilic surface: 61.361

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