MMsINC Database Search


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MMsINC code: MMs00089474

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H16N2O/c1-3-18-15-7-5-4-6-14(15)17-16(18)12-8-10-13(19-2)11-9-12/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3509 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.76184	SlogP: 3.9982	Reactive groups: 0

Topological Properties
Globularity: 0.0238334	Sterimol/B1: 2.19719	Sterimol/B2: 2.46363	Sterimol/B3: 3.455
Sterimol/B4: 7.14274	Sterimol/L: 15.7951

Surface and Volume Properties
Accessible surface: 484.921	Positive charged surface: 314.336	Negative charged surface: 170.586	Volume: 256.125
Hydrophobic surface: 436.031	Hydrophilic surface: 48.89

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: no related molecules available.