MMsINC Database Search


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MMsINC code: MMs02366725

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C1N(N(CC1(C)C)c1ccccc1)CO

InChI:

InChI=1/C12H16N2O2/c1-12(2)8-13(14(9-15)11(12)16)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4541 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.19111	SlogP: 1.2262	Reactive groups: 0

Topological Properties
Globularity: 0.138015	Sterimol/B1: 2.20796	Sterimol/B2: 3.97981	Sterimol/B3: 4.76142
Sterimol/B4: 5.42674	Sterimol/L: 12.2488

Surface and Volume Properties
Accessible surface: 434.259	Positive charged surface: 281.068	Negative charged surface: 153.191	Volume: 220.5
Hydrophobic surface: 309.261	Hydrophilic surface: 124.998

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