MMsINC Database Search


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MMsINC code: MMs03345873

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

Oc1ccc(cc1N=Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C15H16N2O/c1-10-4-5-15(18)14(9-10)17-16-13-7-11(2)6-12(3)8-13/h4-9,18H,1-3H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9028 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -4.33749	SlogP: 4.73286	Reactive groups: 0

Topological Properties
Globularity: 0.0112553	Sterimol/B1: 2.11398	Sterimol/B2: 2.58428	Sterimol/B3: 2.70327
Sterimol/B4: 6.87272	Sterimol/L: 14.2229

Surface and Volume Properties
Accessible surface: 508.942	Positive charged surface: 306.411	Negative charged surface: 202.531	Volume: 248.625
Hydrophobic surface: 463.814	Hydrophilic surface: 45.128

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.