MMsINC Database Search


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MMsINC code: MMs00329435

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

OC(CN1CCCCC1)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C17H22N2O2/c20-13-14-10-19(17-7-3-2-6-16(14)17)12-15(21)11-18-8-4-1-5-9-18/h2-3,6-7,10,13,15,21H,1,4-5,8-9,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0446 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.0244	SlogP: 2.567	Reactive groups: 1

Topological Properties
Globularity: 0.085443	Sterimol/B1: 2.72091	Sterimol/B2: 3.66967	Sterimol/B3: 3.69833
Sterimol/B4: 7.41537	Sterimol/L: 14.9255

Surface and Volume Properties
Accessible surface: 535.892	Positive charged surface: 368.661	Negative charged surface: 161.387	Volume: 294.75
Hydrophobic surface: 429.883	Hydrophilic surface: 106.009

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

MMs00329436
ASINEX-ZINC04384672