MMsINC Database Search


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MMsINC code: MMs00103421

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1CC(CC(NCc2ccncc2)=C1)c1ccccc1

InChI:

InChI=1/C18H18N2O/c21-18-11-16(15-4-2-1-3-5-15)10-17(12-18)20-13-14-6-8-19-9-7-14/h1-9,12,16,20H,10-11,13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2625 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -2.38657	SlogP: 3.4682	Reactive groups: 1

Topological Properties
Globularity: 0.0926837	Sterimol/B1: 2.097	Sterimol/B2: 3.53083	Sterimol/B3: 4.0564
Sterimol/B4: 7.29385	Sterimol/L: 16.0661

Surface and Volume Properties
Accessible surface: 539.672	Positive charged surface: 345.584	Negative charged surface: 194.087	Volume: 283.375
Hydrophobic surface: 457.335	Hydrophilic surface: 82.337

Pharmacophoric Properties
Hydrogen bond donors: 1	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.