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MMsINC code: MMs02230910

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(C(CNC(C)(C)C)=C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-11(10-15-14(2,3)4)13(16)12-8-6-5-7-9-12/h5-9,15H,1,10H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7234 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.94418	SlogP: 2.8136	Reactive groups: 1

Topological Properties
Globularity: 0.171167	Sterimol/B1: 2.75795	Sterimol/B2: 4.01605	Sterimol/B3: 4.90153
Sterimol/B4: 5.26799	Sterimol/L: 12.6638

Surface and Volume Properties
Accessible surface: 468.153	Positive charged surface: 273.243	Negative charged surface: 194.909	Volume: 239.75
Hydrophobic surface: 343.217	Hydrophilic surface: 124.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02230911
NCID-ZINC01570621