MMsINC Database Search


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MMsINC code: MMs01179513

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ncccc1)C1CC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.349 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.23833	SlogP: 3.899	Reactive groups: 0

Topological Properties
Globularity: 0.105818	Sterimol/B1: 3.08299	Sterimol/B2: 3.60276	Sterimol/B3: 4.1344
Sterimol/B4: 6.87422	Sterimol/L: 13.7624

Surface and Volume Properties
Accessible surface: 519.735	Positive charged surface: 324.045	Negative charged surface: 190.575	Volume: 284.5
Hydrophobic surface: 449.053	Hydrophilic surface: 70.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.