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MMsINC code: MMs02330338

Type: Tautomer
Formula: C₁₄H₁₉NO₂

SMILES:

O=C(\C(=C(/O)\Nc1ccccc1)\CC)CCC

InChI:

InChI=1/C14H19NO2/c1-3-8-13(16)12(4-2)14(17)15-11-9-6-5-7-10-11/h5-7,9-10,15,17H,3-4,8H2,1-2H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3616 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.00507	SlogP: 3.6473	Reactive groups: 1

Topological Properties
Globularity: 0.098053	Sterimol/B1: 2.57711	Sterimol/B2: 2.66346	Sterimol/B3: 3.77958
Sterimol/B4: 6.78586	Sterimol/L: 14.0297

Surface and Volume Properties
Accessible surface: 482.491	Positive charged surface: 317.824	Negative charged surface: 164.667	Volume: 246.625
Hydrophobic surface: 374.537	Hydrophilic surface: 107.954

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02330337
NCID-ZINC01700600