MMsINC Database Search


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MMsINC code: MMs02195920

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C18H16N2O/c1-2-13-7-9-14(10-8-13)18(21)20-16-11-15-5-3-4-6-17(15)19-12-16/h3-12H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9262 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.93255	SlogP: 4.04947	Reactive groups: 0

Topological Properties
Globularity: 0.0178678	Sterimol/B1: 2.28879	Sterimol/B2: 3.66305	Sterimol/B3: 4.07401
Sterimol/B4: 4.16048	Sterimol/L: 18.4226

Surface and Volume Properties
Accessible surface: 537.7	Positive charged surface: 320.662	Negative charged surface: 211.481	Volume: 278.875
Hydrophobic surface: 455.204	Hydrophilic surface: 82.496

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.