MMsINC Database Search


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MMsINC code: MMs00088100

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C18H14N2O/c21-18-14-7-2-1-6-13(14)17-16-12(9-10-20(17)18)11-5-3-4-8-15(11)19-16/h1-8,17,19H,9-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5185 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -3.94201	SlogP: 3.36467	Reactive groups: 0

Topological Properties
Globularity: 0.0752904	Sterimol/B1: 2.27634	Sterimol/B2: 4.35411	Sterimol/B3: 4.5097
Sterimol/B4: 5.63264	Sterimol/L: 13.7089

Surface and Volume Properties
Accessible surface: 485.458	Positive charged surface: 283.125	Negative charged surface: 196.768	Volume: 263.75
Hydrophobic surface: 428.267	Hydrophilic surface: 57.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.