MMsINC Database Search


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MMsINC code: MMs00091629

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)NC(C)(C)c1cc(ccc1)C(C)=C)C

InChI:

InChI=1/C19H28N2O2/c1-13(2)16-8-7-9-17(10-16)19(5,6)20-18(22)21-11-14(3)23-15(4)12-21/h7-10,14-15H,1,11-12H2,2-6H3,(H,20,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3923 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -4.29365	SlogP: 4.0851	Reactive groups: 0

Topological Properties
Globularity: 0.121313	Sterimol/B1: 2.20981	Sterimol/B2: 5.26783	Sterimol/B3: 5.34173
Sterimol/B4: 5.40874	Sterimol/L: 14.2516

Surface and Volume Properties
Accessible surface: 588.923	Positive charged surface: 403.06	Negative charged surface: 185.863	Volume: 334.5
Hydrophobic surface: 456.788	Hydrophilic surface: 132.135

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.