MMsINC Database Search


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MMsINC code: MMs02178861

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C16H14N2O/c1-11(19)17-15-9-5-3-7-13(15)16-10-12-6-2-4-8-14(12)18-16/h2-10,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5776 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.27941	SlogP: 3.7933	Reactive groups: 0

Topological Properties
Globularity: 0.038922	Sterimol/B1: 2.15117	Sterimol/B2: 2.56464	Sterimol/B3: 3.26689
Sterimol/B4: 8.89077	Sterimol/L: 13.7094

Surface and Volume Properties
Accessible surface: 482.302	Positive charged surface: 263.57	Negative charged surface: 213.04	Volume: 250
Hydrophobic surface: 429.526	Hydrophilic surface: 52.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.