MMsINC Database Search


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MMsINC code: MMs01746484

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)c1ccccc1)C1CCN2C1=Nc1c(C2)cccc1

InChI:

InChI=1/C18H16N2O2/c21-18(13-6-2-1-3-7-13)22-16-10-11-20-12-14-8-4-5-9-15(14)19-17(16)20/h1-9,16H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3353 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.22483	SlogP: 3.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0785959	Sterimol/B1: 3.40184	Sterimol/B2: 4.36057	Sterimol/B3: 4.76318
Sterimol/B4: 6.57924	Sterimol/L: 15.056

Surface and Volume Properties
Accessible surface: 548.016	Positive charged surface: 341.152	Negative charged surface: 206.863	Volume: 284.25
Hydrophobic surface: 493.718	Hydrophilic surface: 54.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.