MMsINC Database Search


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MMsINC code: MMs03416063

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N)CN(C)c1ccccc1

InChI:

InChI=1/C9H12N2O/c1-11(7-9(10)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0932 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.59085	SlogP: 0.6081	Reactive groups: 0

Topological Properties
Globularity: 0.0882643	Sterimol/B1: 1.99569	Sterimol/B2: 2.6309	Sterimol/B3: 3.54159
Sterimol/B4: 6.58086	Sterimol/L: 11.0621

Surface and Volume Properties
Accessible surface: 366.402	Positive charged surface: 245.339	Negative charged surface: 121.063	Volume: 170.25
Hydrophobic surface: 259.583	Hydrophilic surface: 106.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.