MMsINC Database Search


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MMsINC code: MMs03705217

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

Oc1ccc(cc1N=Nc1cc(ccc1C)C)C(CC)C

InChI:

InChI=1/C18H22N2O/c1-5-13(3)15-8-9-18(21)17(11-15)20-19-16-10-12(2)6-7-14(16)4/h6-11,13,21H,5H2,1-4H3/b20-19+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1763 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -5.5697	SlogP: 5.93794	Reactive groups: 0

Topological Properties
Globularity: 0.0389399	Sterimol/B1: 2.45513	Sterimol/B2: 3.52558	Sterimol/B3: 4.78159
Sterimol/B4: 7.14577	Sterimol/L: 16.0412

Surface and Volume Properties
Accessible surface: 580.488	Positive charged surface: 363.054	Negative charged surface: 217.434	Volume: 301.5
Hydrophobic surface: 492.698	Hydrophilic surface: 87.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.