MMsINC Database Search


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MMsINC code: MMs00086849

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

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

InChI:

InChI=1/C13H16N2O/c1-3-12-14-9-11(15(12)2)13(16)10-7-5-4-6-8-10/h4-9,13,16H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1754 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -1.76901	SlogP: 2.51887	Reactive groups: 0

Topological Properties
Globularity: 0.124059	Sterimol/B1: 3.40631	Sterimol/B2: 4.07874	Sterimol/B3: 4.19957
Sterimol/B4: 4.20302	Sterimol/L: 13.5309

Surface and Volume Properties
Accessible surface: 436.19	Positive charged surface: 293.794	Negative charged surface: 142.397	Volume: 225.875
Hydrophobic surface: 355.566	Hydrophilic surface: 80.624

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.