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MMsINC code: MMs02294505

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(C(N(C)C)(CC)C)c1ccccc1

InChI:

InChI=1/C13H21NO/c1-5-13(2,14(3)4)12(15)11-9-7-6-8-10-11/h6-10,12,15H,5H2,1-4H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.269 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.90998	SlogP: 2.5458	Reactive groups: 0

Topological Properties
Globularity: 0.277386	Sterimol/B1: 2.45785	Sterimol/B2: 3.59031	Sterimol/B3: 4.97703
Sterimol/B4: 5.18801	Sterimol/L: 11.9221

Surface and Volume Properties
Accessible surface: 406.708	Positive charged surface: 284.887	Negative charged surface: 121.821	Volume: 225.75
Hydrophobic surface: 343.8	Hydrophilic surface: 62.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02294506
NCID-ZINC01655972