MMsINC Database Search


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MMsINC code: MMs00712284

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)CNCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9328 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.64561	SlogP: 2.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0590402	Sterimol/B1: 3.13974	Sterimol/B2: 3.69535	Sterimol/B3: 3.82397
Sterimol/B4: 5.12872	Sterimol/L: 15.8391

Surface and Volume Properties
Accessible surface: 491.786	Positive charged surface: 387.096	Negative charged surface: 104.69	Volume: 227.5
Hydrophobic surface: 431.79	Hydrophilic surface: 59.996

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

MMs00712285
CHEMBRIDGE-ZINC02555535