MMsINC Database Search


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MMsINC code: MMs00128266

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C1N2C(c3c(CC2)cccc3)CN(C1)C(=O)C1CCCCC1

InChI:

InChI=1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9613 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.67883	SlogP: 2.63037	Reactive groups: 0

Topological Properties
Globularity: 0.159953	Sterimol/B1: 2.41212	Sterimol/B2: 3.45861	Sterimol/B3: 4.7248
Sterimol/B4: 7.48764	Sterimol/L: 13.9661

Surface and Volume Properties
Accessible surface: 542.105	Positive charged surface: 386.702	Negative charged surface: 155.403	Volume: 312.25
Hydrophobic surface: 479.598	Hydrophilic surface: 62.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.