MMsINC Database Search


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MMsINC code: MMs00773603

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

o1c2cc(NCc3cccnc3)ccc2c2c1cccc2

InChI:

InChI=1/C18H14N2O/c1-2-6-17-15(5-1)16-8-7-14(10-18(16)21-17)20-12-13-4-3-9-19-11-13/h1-11,20H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7626 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.98311	SlogP: 4.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0292505	Sterimol/B1: 3.21857	Sterimol/B2: 3.4265	Sterimol/B3: 3.80968
Sterimol/B4: 4.81937	Sterimol/L: 18.1066

Surface and Volume Properties
Accessible surface: 523.792	Positive charged surface: 320.263	Negative charged surface: 192.672	Volume: 273.875
Hydrophobic surface: 476.811	Hydrophilic surface: 46.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.