MMsINC Database Search


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MMsINC code: MMs00044881

Type: Neutral
Formula: C₁₂H₂₃NO₂

SMILES:

O(C(=O)CC1(CCCCC1)CN(C)C)C

InChI:

InChI=1/C12H23NO2/c1-13(2)10-12(9-11(14)15-3)7-5-4-6-8-12/h4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8087 kcal/mol

Physical Properties
Molecular Weight: 213.321 g/mol	logS: -1.82745	SlogP: 2.0616	Reactive groups: 1

Topological Properties
Globularity: 0.229287	Sterimol/B1: 1.969	Sterimol/B2: 3.45668	Sterimol/B3: 4.09187
Sterimol/B4: 8.59469	Sterimol/L: 11.8199

Surface and Volume Properties
Accessible surface: 436.533	Positive charged surface: 381.561	Negative charged surface: 54.9717	Volume: 229.25
Hydrophobic surface: 413.905	Hydrophilic surface: 22.628

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

MMs00044882
APOLLO-ZINC00158401