MMsINC Database Search


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MMsINC code: MMs02660292

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccc(NC(C)(C)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.626 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.37242	SlogP: 2.8554	Reactive groups: 0

Topological Properties
Globularity: 0.0624969	Sterimol/B1: 2.81446	Sterimol/B2: 3.4449	Sterimol/B3: 3.74077
Sterimol/B4: 5.15433	Sterimol/L: 14.0784

Surface and Volume Properties
Accessible surface: 437.978	Positive charged surface: 287.867	Negative charged surface: 150.111	Volume: 218.625
Hydrophobic surface: 320.912	Hydrophilic surface: 117.066

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