MMsINC Database Search


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MMsINC code: MMs02216680

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccc(cc1-c1n(ncc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9695 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.04594	SlogP: 3.55332	Reactive groups: 0

Topological Properties
Globularity: 0.212339	Sterimol/B1: 2.22921	Sterimol/B2: 2.47615	Sterimol/B3: 5.07131
Sterimol/B4: 8.90258	Sterimol/L: 11.6175

Surface and Volume Properties
Accessible surface: 466.303	Positive charged surface: 285.422	Negative charged surface: 180.881	Volume: 251.5
Hydrophobic surface: 411.769	Hydrophilic surface: 54.534

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.