MMsINC Database Search


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MMsINC code: MMs00388040

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O1CCCC1CNCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H20N2O2/c20-17(12-18-11-14-7-4-10-21-14)19-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,14,18H,4,7,10-12H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7543 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.92681	SlogP: 2.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0155031	Sterimol/B1: 3.05736	Sterimol/B2: 3.13526	Sterimol/B3: 3.38958
Sterimol/B4: 6.39553	Sterimol/L: 18.1776

Surface and Volume Properties
Accessible surface: 553.122	Positive charged surface: 376.315	Negative charged surface: 166.45	Volume: 287
Hydrophobic surface: 494.859	Hydrophilic surface: 58.263

Pharmacophoric Properties
Hydrogen bond donors: 2	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.