MMsINC Database Search


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MMsINC code: MMs00086669

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)C1CCCCC1

InChI:

InChI=1/C16H22N2O2/c19-13(11-20-14-6-2-1-3-7-14)10-18-12-17-15-8-4-5-9-16(15)18/h4-5,8-9,12-14,19H,1-3,6-7,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6107 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.10983	SlogP: 3.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0382266	Sterimol/B1: 2.86283	Sterimol/B2: 3.11366	Sterimol/B3: 3.62715
Sterimol/B4: 5.92219	Sterimol/L: 17.0492

Surface and Volume Properties
Accessible surface: 537.83	Positive charged surface: 387.236	Negative charged surface: 150.594	Volume: 282
Hydrophobic surface: 476.536	Hydrophilic surface: 61.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.