MMsINC Database Search


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MMsINC code: MMs00105865

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)CNC(COC)C

InChI:

InChI=1/C12H19NO2/c1-10(9-14-2)13-8-11-5-4-6-12(7-11)15-3/h4-7,10,13H,8-9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5146 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.64561	SlogP: 2.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0916144	Sterimol/B1: 2.3743	Sterimol/B2: 3.41505	Sterimol/B3: 3.7118
Sterimol/B4: 6.19612	Sterimol/L: 14.2266

Surface and Volume Properties
Accessible surface: 479.223	Positive charged surface: 376.618	Negative charged surface: 102.605	Volume: 228.75
Hydrophobic surface: 428.58	Hydrophilic surface: 50.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00105866
ASINEX-ZINC00275555