MMsINC Database Search


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MMsINC code: MMs02476503

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(c1c2cc(ccc2[nH]c1C)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0265 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.27676	SlogP: 3.41074	Reactive groups: 0

Topological Properties
Globularity: 0.119903	Sterimol/B1: 2.07929	Sterimol/B2: 3.79301	Sterimol/B3: 4.03971
Sterimol/B4: 8.40639	Sterimol/L: 12.7971

Surface and Volume Properties
Accessible surface: 482.525	Positive charged surface: 289.35	Negative charged surface: 189.808	Volume: 248.875
Hydrophobic surface: 409.945	Hydrophilic surface: 72.58

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.