MMsINC Database Search


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MMsINC code: MMs02840365

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(=O)c1ccccc1)CCN1CC(CCC1)C

InChI:

InChI=1/C15H21NO2/c1-13-6-5-9-16(12-13)10-11-18-15(17)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4242 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.62042	SlogP: 2.5753	Reactive groups: 0

Topological Properties
Globularity: 0.161758	Sterimol/B1: 2.09051	Sterimol/B2: 4.27468	Sterimol/B3: 4.36562
Sterimol/B4: 6.47949	Sterimol/L: 14.0951

Surface and Volume Properties
Accessible surface: 512.598	Positive charged surface: 364.364	Negative charged surface: 148.234	Volume: 259.125
Hydrophobic surface: 455.326	Hydrophilic surface: 57.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02840366
PUBCHEM-ZINC01997773