MMsINC Database Search


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MMsINC code: MMs00226326

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(CN1CCCCC1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C16H22N2O/c19-15(12-17-9-4-1-5-10-17)13-18-11-8-14-6-2-3-7-16(14)18/h2-3,6-8,11,15,19H,1,4-5,9-10,12-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4445 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.01829	SlogP: 2.7545	Reactive groups: 0

Topological Properties
Globularity: 0.0808252	Sterimol/B1: 2.65061	Sterimol/B2: 3.42377	Sterimol/B3: 3.55266
Sterimol/B4: 6.56766	Sterimol/L: 14.8904

Surface and Volume Properties
Accessible surface: 514.464	Positive charged surface: 357.187	Negative charged surface: 151.434	Volume: 274
Hydrophobic surface: 466.041	Hydrophilic surface: 48.423

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

MMs00226327
ASINEX-ZINC00938177