MMsINC Database Search


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MMsINC code: MMs02378770

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCCN1CC(CNC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-19-20-14-17(16-8-3-1-4-9-16)15-21(19)12-7-13-23-18-10-5-2-6-11-18/h1-6,8-11,17H,7,12-15H2,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1956 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.3976	SlogP: 3.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0644206	Sterimol/B1: 2.27834	Sterimol/B2: 3.66721	Sterimol/B3: 3.92835
Sterimol/B4: 7.45476	Sterimol/L: 18.4292

Surface and Volume Properties
Accessible surface: 597.697	Positive charged surface: 386.868	Negative charged surface: 210.828	Volume: 315.875
Hydrophobic surface: 526.798	Hydrophilic surface: 70.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.