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MMsINC code: MMs02336791

Type: Tautomer
Formula: C₁₄H₁₉NO

SMILES:

Oc1ccccc1C\C=N/C1CCCCC1

InChI:

InChI=1/C14H19NO/c16-14-9-5-4-6-12(14)10-11-15-13-7-2-1-3-8-13/h4-6,9,11,13,16H,1-3,7-8,10H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10485e+08 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.65642	SlogP: 3.33817	Reactive groups: 0

Topological Properties
Globularity: 0.085961	Sterimol/B1: 2.49132	Sterimol/B2: 3.29341	Sterimol/B3: 3.72228
Sterimol/B4: 5.61834	Sterimol/L: 14.2708

Surface and Volume Properties
Accessible surface: 477.557	Positive charged surface: 343.642	Negative charged surface: 133.915	Volume: 236.625
Hydrophobic surface: 426.538	Hydrophilic surface: 51.019

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

search links for this molecule:

Parent related molecule:

MMs02336790
NCID-ZINC01709132