MMsINC Database Search


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MMsINC code: MMs00117171

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)NC1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C18H18N2O2/c21-18(20-9-11-22-12-10-20)19-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7975 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.1065	SlogP: 2.8937	Reactive groups: 0

Topological Properties
Globularity: 0.120424	Sterimol/B1: 3.33455	Sterimol/B2: 3.81051	Sterimol/B3: 4.29738
Sterimol/B4: 8.18298	Sterimol/L: 14.0385

Surface and Volume Properties
Accessible surface: 529.149	Positive charged surface: 344.838	Negative charged surface: 173.728	Volume: 287.875
Hydrophobic surface: 488.26	Hydrophilic surface: 40.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.