MMsINC Database Search


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MMsINC code: MMs00976039

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OC)C

InChI:

InChI=1/C16H18N2O2/c1-12-11-20-16(17-12)14-7-5-9-18(14)10-13-6-3-4-8-15(13)19-2/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3574 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.64586	SlogP: 2.9767	Reactive groups: 0

Topological Properties
Globularity: 0.1144	Sterimol/B1: 2.36285	Sterimol/B2: 4.20024	Sterimol/B3: 4.70365
Sterimol/B4: 6.81924	Sterimol/L: 13.3559

Surface and Volume Properties
Accessible surface: 493.97	Positive charged surface: 342.953	Negative charged surface: 151.018	Volume: 273.25
Hydrophobic surface: 426.975	Hydrophilic surface: 66.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.