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MMsINC code: MMs00328924

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=Cc1c2c(n(c1)CCN(C)C)cccc2

InChI:

InChI=1/C13H16N2O/c1-14(2)7-8-15-9-11(10-16)12-5-3-4-6-13(12)15/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9769 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -1.47279	SlogP: 2.2818	Reactive groups: 1

Topological Properties
Globularity: 0.0792295	Sterimol/B1: 2.34853	Sterimol/B2: 4.06446	Sterimol/B3: 4.30262
Sterimol/B4: 6.31647	Sterimol/L: 12.6681

Surface and Volume Properties
Accessible surface: 445.833	Positive charged surface: 313.731	Negative charged surface: 126.309	Volume: 225.75
Hydrophobic surface: 366.033	Hydrophilic surface: 79.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00328925
ASINEX-ZINC04384292