MMsINC Database Search


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MMsINC code: MMs03777814

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1CCCC(=NN=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O/c21-17-13-7-12-16(14-8-3-1-4-9-14)19-20-18(17)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2/b19-16+,20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38733.9 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.5363	SlogP: 3.633	Reactive groups: 0

Topological Properties
Globularity: 0.183295	Sterimol/B1: 3.13809	Sterimol/B2: 4.5309	Sterimol/B3: 5.29493
Sterimol/B4: 5.377	Sterimol/L: 12.8209

Surface and Volume Properties
Accessible surface: 492.084	Positive charged surface: 257.307	Negative charged surface: 234.777	Volume: 273.875
Hydrophobic surface: 420.111	Hydrophilic surface: 71.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.