MMsINC Database Search


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MMsINC code: MMs01180273

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccccc1C)C

InChI:

InChI=1/C18H19NO2/c1-13-5-3-4-6-16(13)12-19(2)18(20)15-7-8-17-14(11-15)9-10-21-17/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.157 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.90109	SlogP: 3.46849	Reactive groups: 0

Topological Properties
Globularity: 0.0831703	Sterimol/B1: 2.51618	Sterimol/B2: 3.34994	Sterimol/B3: 4.7057
Sterimol/B4: 5.30136	Sterimol/L: 15.9501

Surface and Volume Properties
Accessible surface: 522.103	Positive charged surface: 343.512	Negative charged surface: 178.591	Volume: 283.125
Hydrophobic surface: 475.56	Hydrophilic surface: 46.543

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.