MMsINC Database Search


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MMsINC code: MMs03425855

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1ccc(cc1N=Nc1ccc(cc1C)C)CC

InChI:

InChI=1/C16H18N2O/c1-4-13-6-8-16(19)15(10-13)18-17-14-7-5-11(2)9-12(14)3/h5-10,19H,4H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6553 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.53926	SlogP: 4.98681	Reactive groups: 0

Topological Properties
Globularity: 0.0232064	Sterimol/B1: 2.05592	Sterimol/B2: 2.62319	Sterimol/B3: 3.42255
Sterimol/B4: 7.27495	Sterimol/L: 14.9632

Surface and Volume Properties
Accessible surface: 536.468	Positive charged surface: 326.591	Negative charged surface: 209.877	Volume: 266.625
Hydrophobic surface: 466.297	Hydrophilic surface: 70.171

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.