MMsINC Database Search


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MMsINC code: MMs00505774

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1CCc2c(cccc2)C1CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO2/c1-13-6-8-15(9-7-13)18(20)19-12-17-16-5-3-2-4-14(16)10-11-21-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1848 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.09934	SlogP: 3.13429	Reactive groups: 0

Topological Properties
Globularity: 0.0248176	Sterimol/B1: 2.76152	Sterimol/B2: 3.38646	Sterimol/B3: 4.21625
Sterimol/B4: 5.17438	Sterimol/L: 17.3928

Surface and Volume Properties
Accessible surface: 545.359	Positive charged surface: 339.203	Negative charged surface: 206.157	Volume: 285.375
Hydrophobic surface: 497.645	Hydrophilic surface: 47.714

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