MMsINC Database Search


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MMsINC code: MMs00996303

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

OC12C(CCCC1)C(N(CC2)C(=O)C)c1ccccc1

InChI:

InChI=1/C17H23NO2/c1-13(19)18-12-11-17(20)10-6-5-9-15(17)16(18)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-12H2,1H3/t15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.897 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -2.92615	SlogP: 2.9967	Reactive groups: 0

Topological Properties
Globularity: 0.281197	Sterimol/B1: 2.24825	Sterimol/B2: 2.70339	Sterimol/B3: 5.20723
Sterimol/B4: 7.83031	Sterimol/L: 12.2741

Surface and Volume Properties
Accessible surface: 477.271	Positive charged surface: 334.469	Negative charged surface: 142.802	Volume: 274
Hydrophobic surface: 428.556	Hydrophilic surface: 48.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.