MMsINC Database Search


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MMsINC code: MMs01730303

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CC)c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-2-15-17-14-11-7-6-10-13(14)16(19)18(15)12-8-4-3-5-9-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1409 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.11845	SlogP: 3.787	Reactive groups: 0

Topological Properties
Globularity: 0.091281	Sterimol/B1: 2.28419	Sterimol/B2: 3.5641	Sterimol/B3: 3.68229
Sterimol/B4: 7.9525	Sterimol/L: 14.1551

Surface and Volume Properties
Accessible surface: 473.296	Positive charged surface: 282.531	Negative charged surface: 190.765	Volume: 251.5
Hydrophobic surface: 415.29	Hydrophilic surface: 58.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.