MMsINC Database Search


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MMsINC code: MMs02649300

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O1CCN(CC1)CCCc1ccccc1

InChI:

InChI=1/C13H19NO/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6H,4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2045 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.81105	SlogP: 1.95137	Reactive groups: 0

Topological Properties
Globularity: 0.0850431	Sterimol/B1: 2.87176	Sterimol/B2: 3.67436	Sterimol/B3: 4.02818
Sterimol/B4: 4.13882	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 457.511	Positive charged surface: 345.498	Negative charged surface: 112.013	Volume: 225.125
Hydrophobic surface: 442.71	Hydrophilic surface: 14.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02649301
PUBCHEM-ZINC00277973