MMsINC Database Search


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MMsINC code: MMs00078704

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

o1c2c(nc1-c1cccc(N)c1C)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2154 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -5.21629	SlogP: 4.00226	Reactive groups: 0

Topological Properties
Globularity: 0.05224	Sterimol/B1: 2.5273	Sterimol/B2: 3.17592	Sterimol/B3: 4.26528
Sterimol/B4: 5.85317	Sterimol/L: 14.8771

Surface and Volume Properties
Accessible surface: 491.566	Positive charged surface: 306.782	Negative charged surface: 184.785	Volume: 255.75
Hydrophobic surface: 408.388	Hydrophilic surface: 83.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.