MMsINC Database Search


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MMsINC code: MMs00728016

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

o1cccc1C(CC(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO2/c1-15-7-9-16(10-8-15)17(18-6-5-13-22-18)14-19(21)20-11-3-2-4-12-20/h5-10,13,17H,2-4,11-12,14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2134 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.99051	SlogP: 4.12252	Reactive groups: 0

Topological Properties
Globularity: 0.103932	Sterimol/B1: 2.45374	Sterimol/B2: 3.59027	Sterimol/B3: 4.22557
Sterimol/B4: 8.89293	Sterimol/L: 15.5977

Surface and Volume Properties
Accessible surface: 571.508	Positive charged surface: 381.332	Negative charged surface: 190.175	Volume: 309.75
Hydrophobic surface: 553.796	Hydrophilic surface: 17.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.