MMsINC Database Search


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MMsINC code: MMs01228770

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NCc1ccccc1)c1cc2c(nc1C)cccc2

InChI:

InChI=1/C18H16N2O/c1-13-16(11-15-9-5-6-10-17(15)20-13)18(21)19-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5115 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.20084	SlogP: 3.73962	Reactive groups: 0

Topological Properties
Globularity: 0.0527539	Sterimol/B1: 1.969	Sterimol/B2: 3.6665	Sterimol/B3: 3.68635
Sterimol/B4: 8.65955	Sterimol/L: 15.4904

Surface and Volume Properties
Accessible surface: 526.802	Positive charged surface: 306.515	Negative charged surface: 214.726	Volume: 279.75
Hydrophobic surface: 476.012	Hydrophilic surface: 50.79

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.