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MMsINC code: MMs00777054

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OCC(NC\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C13H19NO/c1-13(2,11-15)14-10-6-9-12-7-4-3-5-8-12/h3-9,14-15H,10-11H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2433 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.08308	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.059222	Sterimol/B1: 2.30746	Sterimol/B2: 3.26899	Sterimol/B3: 3.85913
Sterimol/B4: 5.45805	Sterimol/L: 15.3304

Surface and Volume Properties
Accessible surface: 467.538	Positive charged surface: 303.279	Negative charged surface: 164.259	Volume: 227.5
Hydrophobic surface: 358.931	Hydrophilic surface: 108.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00777055
CHEMBRIDGE-ZINC04688963