MMsINC Database Search


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MMsINC code: MMs01050473

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H22N2O2/c20-16(18-14-7-2-1-3-8-14)12-19-15-9-5-4-6-13(15)10-11-17(19)21/h4-6,9,14H,1-3,7-8,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.832 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.19048	SlogP: 2.41467	Reactive groups: 0

Topological Properties
Globularity: 0.0921355	Sterimol/B1: 2.59441	Sterimol/B2: 2.95321	Sterimol/B3: 4.82053
Sterimol/B4: 7.09853	Sterimol/L: 14.6496

Surface and Volume Properties
Accessible surface: 538.149	Positive charged surface: 371.293	Negative charged surface: 166.856	Volume: 286.875
Hydrophobic surface: 466.648	Hydrophilic surface: 71.501

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

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.