MMsINC Database Search


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MMsINC code: MMs02658921

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)c1ccccc1)C1CCc2[nH]c3ncccc3c2C1

InChI:

InChI=1/C18H16N2O2/c21-18(12-5-2-1-3-6-12)22-13-8-9-16-15(11-13)14-7-4-10-19-17(14)20-16/h1-7,10,13H,8-9,11H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6979 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.87592	SlogP: 3.27714	Reactive groups: 0

Topological Properties
Globularity: 0.0372629	Sterimol/B1: 3.21752	Sterimol/B2: 3.32566	Sterimol/B3: 3.60364
Sterimol/B4: 5.58243	Sterimol/L: 17.6698

Surface and Volume Properties
Accessible surface: 540.873	Positive charged surface: 351.889	Negative charged surface: 183.207	Volume: 281.375
Hydrophobic surface: 465.07	Hydrophilic surface: 75.803

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

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Ions/Tautomers related molecules: no related molecules available.