MMsINC Database Search


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MMsINC code: MMs00627594

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCC(CC1)(CNC(=O)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-16-7-5-6-10-18(16)19(22)21-15-20(11-13-23-14-12-20)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7095 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.27844	SlogP: 3.47322	Reactive groups: 0

Topological Properties
Globularity: 0.177666	Sterimol/B1: 2.86444	Sterimol/B2: 3.14677	Sterimol/B3: 5.54321
Sterimol/B4: 8.05037	Sterimol/L: 13.3429

Surface and Volume Properties
Accessible surface: 553.626	Positive charged surface: 357.963	Negative charged surface: 195.663	Volume: 316.875
Hydrophobic surface: 516.577	Hydrophilic surface: 37.049

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.