MMsINC Database Search


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MMsINC code: MMs00799594

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

o1c(ccc1CNC1CCCC1)-c1ccccc1

InChI:

InChI=1/C16H19NO/c1-2-6-13(7-3-1)16-11-10-15(18-16)12-17-14-8-4-5-9-14/h1-3,6-7,10-11,14,17H,4-5,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7638 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.22805	SlogP: 4.2452	Reactive groups: 0

Topological Properties
Globularity: 0.03634	Sterimol/B1: 3.12701	Sterimol/B2: 3.27294	Sterimol/B3: 3.56659
Sterimol/B4: 5.44469	Sterimol/L: 16.5287

Surface and Volume Properties
Accessible surface: 513.32	Positive charged surface: 335.279	Negative charged surface: 178.041	Volume: 258.25
Hydrophobic surface: 488.052	Hydrophilic surface: 25.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00799595
CHEMBRIDGE-ZINC04842301