MMsINC Database Search


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MMsINC code: MMs01898420

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O\N=C(\C)/c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C16H16N2O/c1-3-18-15-7-5-4-6-13(15)14-10-12(11(2)17-19)8-9-16(14)18/h4-10,19H,3H2,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4591 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.87017	SlogP: 4.279	Reactive groups: 0

Topological Properties
Globularity: 0.0286172	Sterimol/B1: 2.05062	Sterimol/B2: 2.39823	Sterimol/B3: 3.42534
Sterimol/B4: 8.33374	Sterimol/L: 13.6208

Surface and Volume Properties
Accessible surface: 490.753	Positive charged surface: 284.333	Negative charged surface: 194.768	Volume: 256.75
Hydrophobic surface: 389.976	Hydrophilic surface: 100.777

Pharmacophoric Properties
Hydrogen bond donors: 1	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.