MMsINC Database Search


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MMsINC code: MMs01618824

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(CC(=O)NC1CCCCC1C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H29NO2/c1-13(2)16-10-9-14(3)11-18(16)22-12-19(21)20-17-8-6-5-7-15(17)4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,20,21)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.448 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -4.94557	SlogP: 4.19212	Reactive groups: 0

Topological Properties
Globularity: 0.0967245	Sterimol/B1: 1.969	Sterimol/B2: 4.21184	Sterimol/B3: 4.6732
Sterimol/B4: 8.90625	Sterimol/L: 15.0522

Surface and Volume Properties
Accessible surface: 607.074	Positive charged surface: 427.387	Negative charged surface: 179.687	Volume: 328.875
Hydrophobic surface: 515.867	Hydrophilic surface: 91.207

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

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.