MMsINC Database Search


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MMsINC code: MMs03756730

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

Oc1ccc(cc1N=Nc1cc(ccc1C)C)-c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-14-8-9-15(2)18(12-14)21-22-19-13-17(10-11-20(19)23)16-6-4-3-5-7-16/h3-13,23H,1-2H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4949 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.9765	SlogP: 6.09144	Reactive groups: 0

Topological Properties
Globularity: 0.00571541	Sterimol/B1: 2.43434	Sterimol/B2: 2.5073	Sterimol/B3: 4.61296
Sterimol/B4: 6.41315	Sterimol/L: 16.9838

Surface and Volume Properties
Accessible surface: 580.436	Positive charged surface: 307.283	Negative charged surface: 262.532	Volume: 310.5
Hydrophobic surface: 535.492	Hydrophilic surface: 44.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.