MMsINC Database Search


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MMsINC code: MMs02391545

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O(\N=C/c1nc(ccc1)C)CCc1ccccc1

InChI:

InChI=1/C15H16N2O/c1-13-6-5-9-15(17-13)12-16-18-11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7203 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.65608	SlogP: 2.98319	Reactive groups: 0

Topological Properties
Globularity: 0.0575305	Sterimol/B1: 2.22984	Sterimol/B2: 3.61612	Sterimol/B3: 3.61872
Sterimol/B4: 7.31134	Sterimol/L: 16.2751

Surface and Volume Properties
Accessible surface: 496.359	Positive charged surface: 317.703	Negative charged surface: 178.656	Volume: 253.25
Hydrophobic surface: 445.938	Hydrophilic surface: 50.421

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.