MMsINC Database Search


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MMsINC code: MMs03290759

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

OC(C)(c1ccccc1)c1n(C)c(nc1)C

InChI:

InChI=1/C13H16N2O/c1-10-14-9-12(15(10)3)13(2,16)11-7-5-4-6-8-11/h4-9,16H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.158 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -1.89445	SlogP: 2.65502	Reactive groups: 0

Topological Properties
Globularity: 0.151696	Sterimol/B1: 2.42504	Sterimol/B2: 3.29907	Sterimol/B3: 3.88631
Sterimol/B4: 5.44477	Sterimol/L: 12.7907

Surface and Volume Properties
Accessible surface: 425.763	Positive charged surface: 283.598	Negative charged surface: 142.166	Volume: 225.5
Hydrophobic surface: 362.766	Hydrophilic surface: 62.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.