MMsINC Database Search


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MMsINC code: MMs02521620

Type: Neutral
Formula: C₉H₁₄N₂O

SMILES:

[O-][n+]1c(cc(N(C)C)cc1C)C

InChI:

InChI=1/C9H14N2O/c1-7-5-9(10(3)4)6-8(2)11(7)12/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4145 kcal/mol

Physical Properties
Molecular Weight: 166.224 g/mol	logS: -1.01422	SlogP: 1.00284	Reactive groups: 0

Topological Properties
Globularity: 0.0450761	Sterimol/B1: 2.24885	Sterimol/B2: 2.4807	Sterimol/B3: 2.5068
Sterimol/B4: 7.13057	Sterimol/L: 10.525

Surface and Volume Properties
Accessible surface: 376.661	Positive charged surface: 268.325	Negative charged surface: 108.336	Volume: 175.25
Hydrophobic surface: 349.212	Hydrophilic surface: 27.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.