MMsINC Database Search


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MMsINC code: MMs01072602

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\O

InChI:

InChI=1/C11H16N2O2/c1-3-13(4-2)10-6-5-9(8-12-15)11(14)7-10/h5-8,14-15H,3-4H2,1-2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2153 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.42609	SlogP: 2.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0714072	Sterimol/B1: 2.22569	Sterimol/B2: 2.3019	Sterimol/B3: 3.91014
Sterimol/B4: 6.5465	Sterimol/L: 12.9957

Surface and Volume Properties
Accessible surface: 439.652	Positive charged surface: 307.037	Negative charged surface: 132.615	Volume: 214.625
Hydrophobic surface: 247.887	Hydrophilic surface: 191.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.