MMsINC Database Search


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MMsINC code: MMs03730777

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1ccc(cc1N=Nc1ccccc1)C(CC)C

InChI:

InChI=1/C16H18N2O/c1-3-12(2)13-9-10-16(19)15(11-13)18-17-14-7-5-4-6-8-14/h4-12,19H,3H2,1-2H3/b18-17-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.92 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.93531	SlogP: 5.3211	Reactive groups: 0

Topological Properties
Globularity: 0.217834	Sterimol/B1: 2.44863	Sterimol/B2: 3.63871	Sterimol/B3: 4.86595
Sterimol/B4: 7.46061	Sterimol/L: 11.6923

Surface and Volume Properties
Accessible surface: 476.561	Positive charged surface: 272.876	Negative charged surface: 203.685	Volume: 261
Hydrophobic surface: 386.035	Hydrophilic surface: 90.526

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.