MMsINC Database Search


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MMsINC code: MMs02294904

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(CCN(C)C)(CC)c1ccccc1

InChI:

InChI=1/C13H21NO/c1-4-13(15,10-11-14(2)3)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6141 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.78454	SlogP: 2.5474	Reactive groups: 0

Topological Properties
Globularity: 0.121444	Sterimol/B1: 2.41103	Sterimol/B2: 2.95735	Sterimol/B3: 3.77406
Sterimol/B4: 6.83111	Sterimol/L: 13.2617

Surface and Volume Properties
Accessible surface: 447.804	Positive charged surface: 341.222	Negative charged surface: 106.582	Volume: 232.75
Hydrophobic surface: 397.739	Hydrophilic surface: 50.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02294905
NCID-ZINC01656388