MMsINC Database Search


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MMsINC code: MMs00487665

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1586 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.81961	SlogP: 3.63277	Reactive groups: 0

Topological Properties
Globularity: 0.108119	Sterimol/B1: 3.09108	Sterimol/B2: 3.29982	Sterimol/B3: 3.94218
Sterimol/B4: 7.30046	Sterimol/L: 13.1625

Surface and Volume Properties
Accessible surface: 504.591	Positive charged surface: 303.156	Negative charged surface: 196.263	Volume: 273.25
Hydrophobic surface: 443.802	Hydrophilic surface: 60.789

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.