MMsINC Database Search


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MMsINC code: MMs02648830

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(n1cc(c2c1cccc2)\C=C(/C)\c1ccncc1)C

InChI:

InChI=1/C18H16N2O/c1-13(15-7-9-19-10-8-15)11-16-12-20(14(2)21)18-6-4-3-5-17(16)18/h3-12H,1-2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.625 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.59645	SlogP: 4.2569	Reactive groups: 0

Topological Properties
Globularity: 0.109889	Sterimol/B1: 2.15218	Sterimol/B2: 2.73434	Sterimol/B3: 4.69756
Sterimol/B4: 8.50917	Sterimol/L: 12.786

Surface and Volume Properties
Accessible surface: 495.692	Positive charged surface: 296.806	Negative charged surface: 192.953	Volume: 279.125
Hydrophobic surface: 441.059	Hydrophilic surface: 54.633

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.