MMsINC Database Search


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MMsINC code: MMs03254764

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

Oc1c2cc(N(C)C)ccc2nc(C)c1C

InChI:

InChI=1/C13H16N2O/c1-8-9(2)14-12-6-5-10(15(3)4)7-11(12)13(8)16/h5-7H,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2537 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.01274	SlogP: 2.62324	Reactive groups: 0

Topological Properties
Globularity: 0.0208693	Sterimol/B1: 2.51018	Sterimol/B2: 2.54016	Sterimol/B3: 2.74059
Sterimol/B4: 6.1178	Sterimol/L: 13.2032

Surface and Volume Properties
Accessible surface: 439.85	Positive charged surface: 324.252	Negative charged surface: 110.288	Volume: 222.875
Hydrophobic surface: 384.424	Hydrophilic surface: 55.426

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.