MMsINC Database Search


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MMsINC code: MMs03910401

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

OC1CC2(CCC1(C)C2(C)C)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H25NO2/c1-17(2)18(3)9-10-19(17,12-15(18)21)16(22)20-11-8-13-6-4-5-7-14(13)20/h4-7,15,21H,8-12H2,1-3H3/t15-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.655 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.50665	SlogP: 3.15297	Reactive groups: 0

Topological Properties
Globularity: 0.130739	Sterimol/B1: 2.78783	Sterimol/B2: 2.98047	Sterimol/B3: 5.14745
Sterimol/B4: 5.78336	Sterimol/L: 14.9502

Surface and Volume Properties
Accessible surface: 507.076	Positive charged surface: 342.955	Negative charged surface: 164.121	Volume: 304.5
Hydrophobic surface: 411.771	Hydrophilic surface: 95.305

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.