MMsINC Database Search


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MMsINC code: MMs01513633

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCCC)\C(=C/c1c2c(ccc1)cccc2)\C#N

InChI:

InChI=1/C18H18N2O/c1-2-3-11-20-18(21)16(13-19)12-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12H,2-3,11H2,1H3,(H,20,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0812 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -5.34587	SlogP: 3.66308	Reactive groups: 0

Topological Properties
Globularity: 0.021206	Sterimol/B1: 2.68967	Sterimol/B2: 3.49819	Sterimol/B3: 4.82225
Sterimol/B4: 5.09506	Sterimol/L: 18.2095

Surface and Volume Properties
Accessible surface: 561.44	Positive charged surface: 330.947	Negative charged surface: 218.589	Volume: 290.625
Hydrophobic surface: 437.916	Hydrophilic surface: 123.524

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.