MMsINC Database Search


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MMsINC code: MMs02615437

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1c2[nH]ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5629 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.66669	SlogP: 3.63277	Reactive groups: 0

Topological Properties
Globularity: 0.168265	Sterimol/B1: 2.54791	Sterimol/B2: 3.56112	Sterimol/B3: 5.15472
Sterimol/B4: 5.28566	Sterimol/L: 13.9312

Surface and Volume Properties
Accessible surface: 509.103	Positive charged surface: 293.172	Negative charged surface: 210.121	Volume: 274.875
Hydrophobic surface: 435.583	Hydrophilic surface: 73.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.